5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile

C19H26N2O — CID 10854231

IUPAC5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCC#N
InChIInChI=1S/C19H26N2O/c1-14-18-12-15-6-7-16(22)13-17(15)19(14,2)8-11-21(18)10-5-3-4-9-20/h6-7,13-14,18,22H,3-5,8,10-12H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyZBXVPKYRDYUGBD-GDIGMMSISA-N
MW298.43 g/mol
LogP3.61
Rot. Bonds4

About 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile

5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile (PubChem CID 10854231) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
PubChem CID10854231
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCC#N
InChIInChI=1S/C19H26N2O/c1-14-18-12-15-6-7-16(22)13-17(15)19(14,2)8-11-21(18)10-5-3-4-9-20/h6-7,13-14,18,22H,3-5,8,10-12H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyZBXVPKYRDYUGBD-GDIGMMSISA-N
XLogP3.61
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile with MolForge

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Related Compounds

(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
(1S,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10108790
(1R,9R,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10640564
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3058011
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 6328623
(1S,9S,13S)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3036222
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1S,9S)-1,13-dimethyl-10-[(Z)-2-methylbut-2-enyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 169433586

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile?
The IUPAC name of 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile (CID 10854231) is 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile.
What is the SMILES notation for 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile?
The canonical SMILES for 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCC#N.
What is the InChIKey of 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile?
The InChIKey is ZBXVPKYRDYUGBD-GDIGMMSISA-N. The full InChI is InChI=1S/C19H26N2O/c1-14-18-12-15-6-7-16(22)13-17(15)19(14,2)8-11-21(18)10-5-3-4-9-20/h6-7,13-14,18,22H,3-5,8,10-12H2,1-2H3/t14-,18+,19+/m0/s1.
What are the key properties of 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile?
5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile has a molecular weight of 298.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile is sourced from PubChem (CID 10854231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).