[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone

C26H29NO2 — CID 70666605

IUPAC[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1ccc(O)cc12)N3C(=O)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C26H29NO2/c1-25-16-22-23(25)21(14-17-10-11-19(28)15-20(17)25)27(22)24(29)26(12-6-3-7-13-26)18-8-4-2-5-9-18/h2,4-5,8-11,15,21-23,28H,3,6-7,12-14,16H2,1H3/t21-,22?,23-,25+/m1/s1
InChIKeyNONFINCOBUZFRJ-IQSHEIPESA-N
MW387.52 g/mol
LogP4.71
Rot. Bonds2

About [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone

[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone (PubChem CID 70666605) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone.

Molecular Properties

Compound Name[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone
PubChem CID70666605
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone
SMILESC[C@@]12CC3[C@H]1[C@@H](Cc1ccc(O)cc12)N3C(=O)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C26H29NO2/c1-25-16-22-23(25)21(14-17-10-11-19(28)15-20(17)25)27(22)24(29)26(12-6-3-7-13-26)18-8-4-2-5-9-18/h2,4-5,8-11,15,21-23,28H,3,6-7,12-14,16H2,1H3/t21-,22?,23-,25+/m1/s1
InChIKeyNONFINCOBUZFRJ-IQSHEIPESA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone with MolForge

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Phenazocine, (+)-
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Xorphanol
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6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
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(1R,9S,13S)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 49874211
(1S,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 71751564
N-(2,2-diphenylethyl)-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]propanamide
CID 155563934
(1S,4aS,10aR)-N-(2-adamantyl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone?
The IUPAC name of [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone (CID 70666605) is [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone.
What is the SMILES notation for [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone?
The canonical SMILES for [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone is C[C@@]12CC3[C@H]1[C@@H](Cc1ccc(O)cc12)N3C(=O)C1(c2ccccc2)CCCCC1.
What is the InChIKey of [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone?
The InChIKey is NONFINCOBUZFRJ-IQSHEIPESA-N. The full InChI is InChI=1S/C26H29NO2/c1-25-16-22-23(25)21(14-17-10-11-19(28)15-20(17)25)27(22)24(29)26(12-6-3-7-13-26)18-8-4-2-5-9-18/h2,4-5,8-11,15,21-23,28H,3,6-7,12-14,16H2,1H3/t21-,22?,23-,25+/m1/s1.
What are the key properties of [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone?
[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone has a molecular weight of 387.52 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]-(1-phenylcyclohexyl)methanone is sourced from PubChem (CID 70666605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).