1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide

C29H45N3O3 — CID 145065224

IUPAC1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C(=O)N(C)C)cn4)CCC32)C1
InChIInChI=1S/C29H45N3O3/c1-28-12-10-19(18-35-5)14-21(28)6-7-22-23-8-9-25(29(23,2)13-11-24(22)28)26(33)17-32-16-20(15-30-32)27(34)31(3)4/h15-16,19,21-25H,6-14,17-18H2,1-5H3
InChIKeyHWRVMGWEGBQPDS-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.08
Rot. Bonds6

About 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide

1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide (PubChem CID 145065224) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
PubChem CID145065224
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCOCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C(=O)N(C)C)cn4)CCC32)C1
InChIInChI=1S/C29H45N3O3/c1-28-12-10-19(18-35-5)14-21(28)6-7-22-23-8-9-25(29(23,2)13-11-24(22)28)26(33)17-32-16-20(15-30-32)27(34)31(3)4/h15-16,19,21-25H,6-14,17-18H2,1-5H3
InChIKeyHWRVMGWEGBQPDS-UHFFFAOYSA-N
XLogP5.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide with MolForge

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Related Compounds

1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
CID 139403528
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
1-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 145065218
ethane;N-methyl-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-carboxamide
CID 145065045
N-ethyl-1-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-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-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 155395270
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-(4-acetylpyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(2-isocyanoimidazol-1-yl)ethanone;1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide;1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 161478003
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(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;methane
CID 145142707
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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,8R,9S,10S,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 130358651
ethane;1-[(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]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide (CID 145065224) is 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide is COCC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C(=O)N(C)C)cn4)CCC32)C1.
What is the InChIKey of 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The InChIKey is HWRVMGWEGBQPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-28-12-10-19(18-35-5)14-21(28)6-7-22-23-8-9-25(29(23,2)13-11-24(22)28)26(33)17-32-16-20(15-30-32)27(34)31(3)4/h15-16,19,21-25H,6-14,17-18H2,1-5H3.
What are the key properties of 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 145065224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).