(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

C32H34N2O — CID 127028593

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C32H34N2O/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/h3-12,15,17,19,25-29H,13-14,16,18,20H2,1-2H3/t25-,26-,27+,28+,29-,31+,32+/m1/s1
InChIKeyNOZOLNDEPSVMIS-NUCRLNSBSA-N
MW462.64 g/mol
LogP7.14
Rot. Bonds2

About (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

(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 (PubChem CID 127028593) has the molecular formula C32H34N2O and a molecular weight of 462.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127028593
Molecular FormulaC32H34N2O
Molecular Weight462.64 g/mol
Exact Mass462.27
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIInChI=1S/C32H34N2O/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/h3-12,15,17,19,25-29H,13-14,16,18,20H2,1-2H3/t25-,26-,27+,28+,29-,31+,32+/m1/s1
InChIKeyNOZOLNDEPSVMIS-NUCRLNSBSA-N
XLogP7.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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

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Related Compounds

(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one
CID 127026966
(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)-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
5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione
CID 155672315
1-[(1S,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-phenyl-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]cinnolin-1-yl]ethanone
CID 164041421
[(3S,10R,13S,17S)-17-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21855306
(3S,10R,13S,17S)-17-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21855308
17-(2,3-Diphenyl-3,4-dihydropyrazol-5-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 21855309
(3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56850711

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[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,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?
The InChIKey is NOZOLNDEPSVMIS-NUCRLNSBSA-N. The full InChI is InChI=1S/C32H34N2O/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/h3-12,15,17,19,25-29H,13-14,16,18,20H2,1-2H3/t25-,26-,27+,28+,29-,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.64 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127028593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).