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

C28H37N3O2 — CID 123524121

IUPAC1-(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
SMILESCc1cc2cnn(CC(=O)C3CCC4C5CCC6C(CCC7(O)CC67)C5CCC34C)c2cn1
InChIInChI=1S/C28H37N3O2/c1-16-11-17-13-30-31(25(17)14-29-16)15-26(32)23-6-5-22-20-3-4-21-19(8-10-28(33)12-24(21)28)18(20)7-9-27(22,23)2/h11,13-14,18-24,33H,3-10,12,15H2,1-2H3
InChIKeyWBBUEVDRMJGYHS-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.94
Rot. Bonds3

About 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

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 (PubChem CID 123524121) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123524121
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-(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
SMILESCc1cc2cnn(CC(=O)C3CCC4C5CCC6C(CCC7(O)CC67)C5CCC34C)c2cn1
InChIInChI=1S/C28H37N3O2/c1-16-11-17-13-30-31(25(17)14-29-16)15-26(32)23-6-5-22-20-3-4-21-19(8-10-28(33)12-24(21)28)18(20)7-9-27(22,23)2/h11,13-14,18-24,33H,3-10,12,15H2,1-2H3
InChIKeyWBBUEVDRMJGYHS-UHFFFAOYSA-N
XLogP4.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(benzotriazol-1-yl)-1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 134274856
2-bromo-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]ethanone;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-(5-methylpyrazolo[3,4-c]pyridin-2-yl)ethanone;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-(5-methylpyrazolo[5,4-c]pyridin-1-yl)ethanone;6-methyl-3H-pyrrolo[3,4-c]pyridine
CID 161167662
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 146363046
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone
CID 146547741
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,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-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-pyrazolo[4,3-d]pyrimidin-2-ylethanone
CID 123255411
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
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-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-2-yl)ethanone
CID 146363083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cnn(CC(=O)C3CCC4C5CCC6C(CCC7(O)CC67)C5CCC34C)c2cn1.
What is the InChIKey of 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?
The InChIKey is WBBUEVDRMJGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-16-11-17-13-30-31(25(17)14-29-16)15-26(32)23-6-5-22-20-3-4-21-19(8-10-28(33)12-24(21)28)18(20)7-9-27(22,23)2/h11,13-14,18-24,33H,3-10,12,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 447.62 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123524121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).