1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile

C30H40N4O — CID 139407792

IUPAC1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@H]3C4C(C5CCC5)C[C@H](C(=O)Cn5nc(C#N)cc5C#N)[C@@]4(C)CC[C@H]23)C1
InChIInChI=1S/C30H40N4O/c1-18-6-8-23-20(12-18)7-9-25-24(23)10-11-30(2)27(14-26(29(25)30)19-4-3-5-19)28(35)17-34-22(16-32)13-21(15-31)33-34/h13,18-20,23-27,29H,3-12,14,17H2,1-2H3/t18-,20+,23-,24+,25+,26?,27+,29?,30+/m0/s1
InChIKeyAPWFYRNBCRUOJL-KCGICTNASA-N
MW472.68 g/mol
LogP6.13
Rot. Bonds4

About 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile

1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile (PubChem CID 139407792) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
PubChem CID139407792
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC Name1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CC[C@H]3C4C(C5CCC5)C[C@H](C(=O)Cn5nc(C#N)cc5C#N)[C@@]4(C)CC[C@H]23)C1
InChIInChI=1S/C30H40N4O/c1-18-6-8-23-20(12-18)7-9-25-24(23)10-11-30(2)27(14-26(29(25)30)19-4-3-5-19)28(35)17-34-22(16-32)13-21(15-31)33-34/h13,18-20,23-27,29H,3-12,14,17H2,1-2H3/t18-,20+,23-,24+,25+,26?,27+,29?,30+/m0/s1
InChIKeyAPWFYRNBCRUOJL-KCGICTNASA-N
XLogP6.13
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile with MolForge

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Related Compounds

1-[2-oxo-2-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethyl]pyrazole-3,5-dicarbonitrile
CID 155396132
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 139408018
5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
CID 146960917
2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 167106358
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088
1-[2-[(1R,3S,5R,6S,7S,10R,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407652
1-[2-[(3R,5R,8R,9R,10S,13R,14S,17S)-15-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 139408015
carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-15-cyclopropyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 139408281
2-(3-chloroindazol-1-yl)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732519
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile?
The IUPAC name of 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile (CID 139407792) is 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile.
What is the SMILES notation for 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile?
The canonical SMILES for 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile is C[C@H]1CC[C@H]2[C@H](CC[C@H]3C4C(C5CCC5)C[C@H](C(=O)Cn5nc(C#N)cc5C#N)[C@@]4(C)CC[C@H]23)C1.
What is the InChIKey of 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile?
The InChIKey is APWFYRNBCRUOJL-KCGICTNASA-N. The full InChI is InChI=1S/C30H40N4O/c1-18-6-8-23-20(12-18)7-9-25-24(23)10-11-30(2)27(14-26(29(25)30)19-4-3-5-19)28(35)17-34-22(16-32)13-21(15-31)33-34/h13,18-20,23-27,29H,3-12,14,17H2,1-2H3/t18-,20+,23-,24+,25+,26?,27+,29?,30+/m0/s1.
What are the key properties of 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile?
1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile has a molecular weight of 472.68 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile is sourced from PubChem (CID 139407792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).