3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C28H35N5O3 — CID 134451420

IUPAC3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C4=CCCCC4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H35N5O3/c1-20(21-9-5-3-6-10-21)17-23(34)32-15-13-28(36,14-16-32)18-33-19-29-24-25(27(33)35)30-31(2)26(24)22-11-7-4-8-12-22/h3,5-6,9-11,19-20,36H,4,7-8,12-18H2,1-2H3/t20-/m1/s1
InChIKeyAWVHWPLLWPVHPY-HXUWFJFHSA-N
MW489.62 g/mol
LogP3.63
Rot. Bonds6

About 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451420) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451420
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C4=CCCCC4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H35N5O3/c1-20(21-9-5-3-6-10-21)17-23(34)32-15-13-28(36,14-16-32)18-33-19-29-24-25(27(33)35)30-31(2)26(24)22-11-7-4-8-12-22/h3,5-6,9-11,19-20,36H,4,7-8,12-18H2,1-2H3/t20-/m1/s1
InChIKeyAWVHWPLLWPVHPY-HXUWFJFHSA-N
XLogP3.63
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451446
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
CID 134451364
6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597861
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
3-[4-[(1R)-1-aminoethyl]phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414846
3-[4-(1-aminocyclobutyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414738
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-8-yl]acetamide
CID 138512912
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166556096
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775171
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597837
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451420) is 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C4=CCCCC4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is AWVHWPLLWPVHPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-20(21-9-5-3-6-10-21)17-23(34)32-15-13-28(36,14-16-32)18-33-19-29-24-25(27(33)35)30-31(2)26(24)22-11-7-4-8-12-22/h3,5-6,9-11,19-20,36H,4,7-8,12-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 489.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).