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

C26H34N4O2 — CID 123255411

IUPAC1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-pyrazolo[4,3-d]pyrimidin-2-ylethanone
SMILESCC12CCC3C4CCC5(O)CC5C4CCC3C1CCC2C(=O)Cn1cc2ncncc2n1
InChIInChI=1S/C26H34N4O2/c1-25-8-6-15-16-7-9-26(32)10-21(26)18(16)3-2-17(15)19(25)4-5-20(25)24(31)13-30-12-23-22(29-30)11-27-14-28-23/h11-12,14-21,32H,2-10,13H2,1H3
InChIKeyQNYBNZLQPZUBOG-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.03
Rot. Bonds3

About 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

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 (PubChem CID 123255411) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-pyrazolo[4,3-d]pyrimidin-2-ylethanone
PubChem CID123255411
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-pyrazolo[4,3-d]pyrimidin-2-ylethanone
SMILESCC12CCC3C4CCC5(O)CC5C4CCC3C1CCC2C(=O)Cn1cc2ncncc2n1
InChIInChI=1S/C26H34N4O2/c1-25-8-6-15-16-7-9-26(32)10-21(26)18(16)3-2-17(15)19(25)4-5-20(25)24(31)13-30-12-23-22(29-30)11-27-14-28-23/h11-12,14-21,32H,2-10,13H2,1H3
InChIKeyQNYBNZLQPZUBOG-UHFFFAOYSA-N
XLogP4.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-(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[3,4-d]pyrimidin-2-ylethanone
CID 123798391
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)-2-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 123410188
1-[(3R,5S,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-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[4,3-b]pyridin-2-ylethanone
CID 144732426
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
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
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
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)-2-indazol-2-ylethanone
CID 123955110
1-(5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl)-2-(1H-imidazol-5-yl)ethanone
CID 123157433
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-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-(6-methylpyrazolo[4,3-b]pyridin-2-yl)ethanone
CID 122471590
1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-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-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 163815760

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-pyrazolo[4,3-d]pyrimidin-2-ylethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC3C4CCC5(O)CC5C4CCC3C1CCC2C(=O)Cn1cc2ncncc2n1.
What is the InChIKey of 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?
The InChIKey is QNYBNZLQPZUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-25-8-6-15-16-7-9-26(32)10-21(26)18(16)3-2-17(15)19(25)4-5-20(25)24(31)13-30-12-23-22(29-30)11-27-14-28-23/h11-12,14-21,32H,2-10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 434.58 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrazolo[4,3-d]pyrimidin-2-ylethanone is sourced from PubChem (CID 123255411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).