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

C30H36N6O4 — CID 134451467

IUPAC3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCOCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H36N6O4/c1-34-28(23-10-8-21(17-31)9-11-23)26-27(33-34)29(38)36(20-32-26)19-30(39)12-14-35(15-13-30)25(37)16-24(18-40-2)22-6-4-3-5-7-22/h3-11,20,24,39H,12-19,31H2,1-2H3
InChIKeyAHTGELUZZFVUBP-UHFFFAOYSA-N
MW544.66 g/mol
LogP2.43
Rot. Bonds9

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

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451467) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451467
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCOCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H36N6O4/c1-34-28(23-10-8-21(17-31)9-11-23)26-27(33-34)29(38)36(20-32-26)19-30(39)12-14-35(15-13-30)25(37)16-24(18-40-2)22-6-4-3-5-7-22/h3-11,20,24,39H,12-19,31H2,1-2H3
InChIKeyAHTGELUZZFVUBP-UHFFFAOYSA-N
XLogP2.43
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Usp7-IN-3
CID 131750088
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
CID 155804189
(R)-3-(4-(Aminomethyl)phenyl)-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750078
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
3-(2-Fluorophenyl)-6-((4-hydroxy-1-((R)-3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451172
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451180
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxyphenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451182
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(4-(hydroxymethyl)phenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451185
(R)-3-Ethynyl-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451218
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzamide
CID 134451266
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451274
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzonitrile
CID 134451359

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451467) is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is COCC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is AHTGELUZZFVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-34-28(23-10-8-21(17-31)9-11-23)26-27(33-34)29(38)36(20-32-26)19-30(39)12-14-35(15-13-30)25(37)16-24(18-40-2)22-6-4-3-5-7-22/h3-11,20,24,39H,12-19,31H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 544.66 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(4-methoxy-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).