(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

C21H25NO2 — CID 90679077

IUPAC(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC[C@@]12CCN(CCc3ccccc3)C(Cc3ccc(O)cc31)[C@@H]2O
InChIInChI=1S/C21H25NO2/c1-21-10-12-22(11-9-15-5-3-2-4-6-15)19(20(21)24)13-16-7-8-17(23)14-18(16)21/h2-8,14,19-20,23-24H,9-13H2,1H3/t19?,20-,21+/m0/s1
InChIKeyYUAHAGSEWDCJSA-GJGLBJJNSA-N
MW323.44 g/mol
LogP2.88
Rot. Bonds3

About (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (PubChem CID 90679077) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.

Molecular Properties

Compound Name(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
PubChem CID90679077
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC[C@@]12CCN(CCc3ccccc3)C(Cc3ccc(O)cc31)[C@@H]2O
InChIInChI=1S/C21H25NO2/c1-21-10-12-22(11-9-15-5-3-2-4-6-15)19(20(21)24)13-16-7-8-17(23)14-18(16)21/h2-8,14,19-20,23-24H,9-13H2,1H3/t19?,20-,21+/m0/s1
InChIKeyYUAHAGSEWDCJSA-GJGLBJJNSA-N
XLogP2.88
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol with MolForge

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Related Compounds

(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
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
4-[(1R,13S)-4,13-dihydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 90123095
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361
(1R)-1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880330
1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880328
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The IUPAC name of (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (CID 90679077) is (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.
What is the SMILES notation for (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The canonical SMILES for (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is C[C@@]12CCN(CCc3ccccc3)C(Cc3ccc(O)cc31)[C@@H]2O.
What is the InChIKey of (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The InChIKey is YUAHAGSEWDCJSA-GJGLBJJNSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21-10-12-22(11-9-15-5-3-2-4-6-15)19(20(21)24)13-16-7-8-17(23)14-18(16)21/h2-8,14,19-20,23-24H,9-13H2,1H3/t19?,20-,21+/m0/s1.
What are the key properties of (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol has a molecular weight of 323.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is sourced from PubChem (CID 90679077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).