methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H43N3O — CID 145443260

IUPACmethane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC.CC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)Cn2ncc3ccncc32)C1
InChIInChI=1S/C28H39N3O.CH4/c1-18-8-11-27(2)20(14-18)4-5-21-22-6-7-24(28(22,3)12-9-23(21)27)26(32)17-31-25-16-29-13-10-19(25)15-30-31;/h10,13,15-16,18,20-24H,4-9,11-12,14,17H2,1-3H3;1H4/t18?,20?,21?,22?,23?,24-,27?,28?;/m1./s1
InChIKeyBLVLFDCCYMQAIW-ZYSQBJPLSA-N
MW449.68 g/mol
LogP6.93
Rot. Bonds3

About methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 145443260) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Namemethane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID145443260
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Namemethane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC.CC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)Cn2ncc3ccncc32)C1
InChIInChI=1S/C28H39N3O.CH4/c1-18-8-11-27(2)20(14-18)4-5-21-22-6-7-24(28(22,3)12-9-23(21)27)26(32)17-31-25-16-29-13-10-19(25)15-30-31;/h10,13,15-16,18,20-24H,4-9,11-12,14,17H2,1-3H3;1H4/t18?,20?,21?,22?,23?,24-,27?,28?;/m1./s1
InChIKeyBLVLFDCCYMQAIW-ZYSQBJPLSA-N
XLogP6.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179537
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179536
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 122501812
2-(6-chloroindazol-1-yl)-1-[(3S,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144797624
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carboxylic acid
CID 145065269
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carboxamide
CID 145065172
2-(6-fluoroindazol-1-yl)-1-[(3R,5R,8R,9S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 145065285
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 175636963
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carbonitrile
CID 134179554
2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carbonitrile
CID 145065287
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-1-ylethanone
CID 144797617

Frequently Asked Questions

What is the IUPAC name of methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 145443260) is methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C.CC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)Cn2ncc3ccncc32)C1.
What is the InChIKey of methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is BLVLFDCCYMQAIW-ZYSQBJPLSA-N. The full InChI is InChI=1S/C28H39N3O.CH4/c1-18-8-11-27(2)20(14-18)4-5-21-22-6-7-24(28(22,3)12-9-23(21)27)26(32)17-31-25-16-29-13-10-19(25)15-30-31;/h10,13,15-16,18,20-24H,4-9,11-12,14,17H2,1-3H3;1H4/t18?,20?,21?,22?,23?,24-,27?,28?;/m1./s1.
What are the key properties of methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 449.68 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 145443260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).