(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C21H26N2O — CID 10426298

IUPAC(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(N)cc1
InChIInChI=1S/C21H26N2O/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13,22H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeyUNGDXQOVOLJOEM-OREJSRFESA-N
MW322.45 g/mol
LogP3.70
Rot. Bonds2

About (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10426298) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10426298
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(N)cc1
InChIInChI=1S/C21H26N2O/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13,22H2,1-2H3/t14-,20+,21+/m1/s1
InChIKeyUNGDXQOVOLJOEM-OREJSRFESA-N
XLogP3.70
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

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CID 5359272
Pentazocine
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Levallorphan
CID 5359371
Dextrorphan
CID 5360697
Talwin
CID 4736
Phenazocine
CID 14707
Orphan
CID 3918
Pentazocine Hydrochloride
CID 441277
(-)-3-Hydroxymorphinan
CID 5463854
(+)-Pentazocine
CID 12259685
Phenazocine, (-)-
CID 443405
3-Hydroxymorphinan
CID 519103

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10426298) is (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(N)cc1.
What is the InChIKey of (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is UNGDXQOVOLJOEM-OREJSRFESA-N. The full InChI is InChI=1S/C21H26N2O/c1-14-20-11-16-5-8-18(24)12-19(16)21(14,2)9-10-23(20)13-15-3-6-17(22)7-4-15/h3-8,12,14,20,24H,9-11,13,22H2,1-2H3/t14-,20+,21+/m1/s1.
What are the key properties of (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 322.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-10-[(4-aminophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10426298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).