1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone

C28H41N3O2 — CID 144732578

IUPAC1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone
SMILESCC[C@](C)(O)CC[C@H]1CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3ncc4cnccc43)CC[C@@H]21
InChIInChI=1S/C28H41N3O2/c1-4-27(2,33)13-10-19-6-5-7-22-21(19)11-14-28(3)23(22)8-9-24(28)26(32)18-31-25-12-15-29-16-20(25)17-30-31/h12,15-17,19,21-24,33H,4-11,13-14,18H2,1-3H3/t19-,21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyOZJPRTCNVYCYPQ-JTJWFRNBSA-N
MW451.66 g/mol
LogP5.80
Rot. Bonds7

About 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone

1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone (PubChem CID 144732578) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone
PubChem CID144732578
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone
SMILESCC[C@](C)(O)CC[C@H]1CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3ncc4cnccc43)CC[C@@H]21
InChIInChI=1S/C28H41N3O2/c1-4-27(2,33)13-10-19-6-5-7-22-21(19)11-14-28(3)23(22)8-9-24(28)26(32)18-31-25-12-15-29-16-20(25)17-30-31/h12,15-17,19,21-24,33H,4-11,13-14,18H2,1-3H3/t19-,21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyOZJPRTCNVYCYPQ-JTJWFRNBSA-N
XLogP5.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone 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

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
1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone
CID 123524121
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-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-indazol-1-ylethanone
CID 86297402
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 86298424
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
1-[(3R,5S,9R,10S,13S,14S,17S)-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-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 123964872
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
2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(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)ethanone
CID 123393821
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,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 157377517

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone?
The IUPAC name of 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone (CID 144732578) is 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone?
The canonical SMILES for 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone is CC[C@](C)(O)CC[C@H]1CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3ncc4cnccc43)CC[C@@H]21.
What is the InChIKey of 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone?
The InChIKey is OZJPRTCNVYCYPQ-JTJWFRNBSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-4-27(2,33)13-10-19-6-5-7-22-21(19)11-14-28(3)23(22)8-9-24(28)26(32)18-31-25-12-15-29-16-20(25)17-30-31/h12,15-17,19,21-24,33H,4-11,13-14,18H2,1-3H3/t19-,21-,22-,23+,24-,27+,28+/m1/s1.
What are the key properties of 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone?
1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone has a molecular weight of 451.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aR,6R,9aR,9bS)-6-[(3S)-3-hydroxy-3-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[4,5-c]pyridin-1-ylethanone is sourced from PubChem (CID 144732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).