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

C31H36N6O3 — CID 175597861

IUPAC6-[[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
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CCNC5)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-21(22-6-4-3-5-7-22)16-26(38)36-14-11-31(40,12-15-36)19-37-20-33-27-28(30(37)39)34-35(2)29(27)24-8-9-25-18-32-13-10-23(25)17-24/h3-9,17,20-21,32,40H,10-16,18-19H2,1-2H3
InChIKeyRPJBGKKXRWJFOF-UHFFFAOYSA-N
MW540.67 g/mol
LogP2.99
Rot. Bonds6

About 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

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 (PubChem CID 175597861) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID175597861
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name6-[[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
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CCNC5)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-21(22-6-4-3-5-7-22)16-26(38)36-14-11-31(40,12-15-36)19-37-20-33-27-28(30(37)39)34-35(2)29(27)24-8-9-25-18-32-13-10-23(25)17-24/h3-9,17,20-21,32,40H,10-16,18-19H2,1-2H3
InChIKeyRPJBGKKXRWJFOF-UHFFFAOYSA-N
XLogP2.99
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451420
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-[(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
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]pyrazolo[4,3-d]pyrimidin-7-one
CID 155670749
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414713
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
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
CID 142754347
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CCNC5)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RPJBGKKXRWJFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-21(22-6-4-3-5-7-22)16-26(38)36-14-11-31(40,12-15-36)19-37-20-33-27-28(30(37)39)34-35(2)29(27)24-8-9-25-18-32-13-10-23(25)17-24/h3-9,17,20-21,32,40H,10-16,18-19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 540.67 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175597861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).