(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol

C27H35NO2 — CID 12015506

IUPAC(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccccc1[C@@H]1[C@H]2c3ccccc3[C@@H]1CN2C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C27H35NO2/c1-17-13-14-22(23(29)15-17)27(2,3)28-16-21-18-9-5-6-10-19(18)26(28)25(21)20-11-7-8-12-24(20)30-4/h5-12,17,21-23,25-26,29H,13-16H2,1-4H3/t17-,21+,22-,23-,25+,26-/m1/s1
InChIKeyXBXIMLZOEZFLNN-DIJNPRPXSA-N
MW405.58 g/mol
LogP5.51
Rot. Bonds4

About (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 12015506) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID12015506
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccccc1[C@@H]1[C@H]2c3ccccc3[C@@H]1CN2C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C27H35NO2/c1-17-13-14-22(23(29)15-17)27(2,3)28-16-21-18-9-5-6-10-19(18)26(28)25(21)20-11-7-8-12-24(20)30-4/h5-12,17,21-23,25-26,29H,13-16H2,1-4H3/t17-,21+,22-,23-,25+,26-/m1/s1
InChIKeyXBXIMLZOEZFLNN-DIJNPRPXSA-N
XLogP5.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10871151
(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 134913489
(1R,2S,5R)-2-[2-[(3R,3aR,6aR)-1-methyl-3-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 102272061
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
(1R,2S,5R)-2-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10586997
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CID 12860618
2-[2-(2,4-dimethoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-ol
CID 64767491
(2R,3S)-2-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 51970481
3-(2-methoxyphenyl)cyclopentan-1-ol
CID 64516267
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
(1S,2R,5S)-2-[2-(4-methoxyphenyl)propan-2-yl]-5-methylcyclohexan-1-ol
CID 134769173
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 12015506) is (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol is COc1ccccc1[C@@H]1[C@H]2c3ccccc3[C@@H]1CN2C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O.
What is the InChIKey of (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is XBXIMLZOEZFLNN-DIJNPRPXSA-N. The full InChI is InChI=1S/C27H35NO2/c1-17-13-14-22(23(29)15-17)27(2,3)28-16-21-18-9-5-6-10-19(18)26(28)25(21)20-11-7-8-12-24(20)30-4/h5-12,17,21-23,25-26,29H,13-16H2,1-4H3/t17-,21+,22-,23-,25+,26-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 405.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 12015506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).