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1-[(1R,2R)-2-hydroxy-7-(methoxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)pyridin-3-yl]urea

PubChem CID
137422957
Structure
1-[(1R,2R)-2-hydroxy-7-(methoxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)pyridin-3-yl]urea_small.png
1-[(1R,2R)-2-hydroxy-7-(methoxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)pyridin-3-yl]urea_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL20657492
  • BDBM483567
  • US10927079, Compound 33
Molecular Weight
453.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-03-16
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[(1R,2R)-2-hydroxy-7-(methoxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)pyridin-3-yl]urea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(1R,2R)-2-hydroxy-7-(methoxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)pyridin-3-yl]urea
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C26H35N3O4/c1-16-11-21(23(27-14-16)18-7-9-33-10-8-18)28-25(31)29-24-19-12-17(15-32-4)5-6-20(19)26(2,3)13-22(24)30/h5-6,11-12,14,18,22,24,30H,7-10,13,15H2,1-4H3,(H2,28,29,31)/t22-,24-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ABKQVBISCAPRHO-ISKFKSNPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(=C(N=C1)C2CCOCC2)NC(=O)N[C@H]3[C@@H](CC(C4=C3C=C(C=C4)COC)(C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H35N3O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
453.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
453.26275661 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
453.26275661 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
92.7 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
653
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS