(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

C25H33NO2 — CID 15405807

IUPAC(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESC[C@@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
InChIInChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1
InChIKeyVCCBCXVFGHTDQN-XYURVEJXSA-N
MW379.54 g/mol
LogP4.91
Rot. Bonds5

About (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (PubChem CID 15405807) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
PubChem CID15405807
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESC[C@@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1
InChIInChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1
InChIKeyVCCBCXVFGHTDQN-XYURVEJXSA-N
XLogP4.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol with MolForge

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Related Compounds

(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 59089912
(1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 11825046
10-benzyl-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 66985207
1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride
CID 142655339
3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
CID 142655368
(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
CID 69347354
N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
CID 142655303
10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 142655308
(9S)-1,13,13-trimethyl-10-[(2R)-2-phenoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 71461590
10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
CID 142655310
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
CID 126494141

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The IUPAC name of (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (CID 15405807) is (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.
What is the SMILES notation for (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The canonical SMILES for (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is C[C@@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1.
What is the InChIKey of (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The InChIKey is VCCBCXVFGHTDQN-XYURVEJXSA-N. The full InChI is InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1.
What are the key properties of (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol has a molecular weight of 379.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 15405807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).