(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol

C32H40N2O — CID 171354292

IUPAC(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C32H40N2O/c1-31-17-15-24(35)19-22(31)13-14-25-27(31)16-18-32(2)28(25)20-26-29(21-9-5-3-6-10-21)34(33-30(26)32)23-11-7-4-8-12-23/h3-12,22,24-29,35H,13-20H2,1-2H3/t22-,24-,25+,26+,27-,28-,29+,31-,32-/m0/s1
InChIKeyQJEJJHBDQDMJJN-KGXQOFDRSA-N
MW468.69 g/mol
LogP7.23
Rot. Bonds2

About (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol

(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol (PubChem CID 171354292) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
PubChem CID171354292
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C32H40N2O/c1-31-17-15-24(35)19-22(31)13-14-25-27(31)16-18-32(2)28(25)20-26-29(21-9-5-3-6-10-21)34(33-30(26)32)23-11-7-4-8-12-23/h3-12,22,24-29,35H,13-20H2,1-2H3/t22-,24-,25+,26+,27-,28-,29+,31-,32-/m0/s1
InChIKeyQJEJJHBDQDMJJN-KGXQOFDRSA-N
XLogP7.23
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R,2S,4S,9S,12S,13R,16S)-16-hydroxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,18-dien-6-yl]benzonitrile
CID 168283889
(1R,2S,4R,5S,9S,12S,13R)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one
CID 127028593
[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
CID 171342429
(1R,2S,4R,5S,9S,12S,13S,16E,18S)-16-ethylidene-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
CID 171348718
(1R,2S,4R,5S,9S,12S,13S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171350361
(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
CID 171355466
(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
CID 102481296
4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile
CID 42624912
(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
CID 42624913
(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
CID 42624918
[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
CID 101784287
(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
CID 102131993

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol (CID 171354292) is (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The InChIKey is QJEJJHBDQDMJJN-KGXQOFDRSA-N. The full InChI is InChI=1S/C32H40N2O/c1-31-17-15-24(35)19-22(31)13-14-25-27(31)16-18-32(2)28(25)20-26-29(21-9-5-3-6-10-21)34(33-30(26)32)23-11-7-4-8-12-23/h3-12,22,24-29,35H,13-20H2,1-2H3/t22-,24-,25+,26+,27-,28-,29+,31-,32-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol has a molecular weight of 468.69 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol is sourced from PubChem (CID 171354292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).