5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C30H33ClN6O2 — CID 135418144

IUPAC5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5(c6ccc(Cl)cc6)CCCC5)CC4)nc32)c1
InChIInChI=1S/C30H33ClN6O2/c1-19-5-6-20(2)22(17-19)18-37-27-25(34-35-37)28(38)33-26(32-27)21-11-15-36(16-12-21)29(39)30(13-3-4-14-30)23-7-9-24(31)10-8-23/h5-10,17,21H,3-4,11-16,18H2,1-2H3,(H,32,33,38)
InChIKeyLCOGBCRBWBCEBN-UHFFFAOYSA-N
MW545.09 g/mol
LogP5.05
Rot. Bonds5

About 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135418144) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135418144
Molecular FormulaC30H33ClN6O2
Molecular Weight545.09 g/mol
Exact Mass544.24
IUPAC Name5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5(c6ccc(Cl)cc6)CCCC5)CC4)nc32)c1
InChIInChI=1S/C30H33ClN6O2/c1-19-5-6-20(2)22(17-19)18-37-27-25(34-35-37)28(38)33-26(32-27)21-11-15-36(16-12-21)29(39)30(13-3-4-14-30)23-7-9-24(31)10-8-23/h5-10,17,21H,3-4,11-16,18H2,1-2H3,(H,32,33,38)
InChIKeyLCOGBCRBWBCEBN-UHFFFAOYSA-N
XLogP5.05
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.09
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418151
5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403306
5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477524
5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403297
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135495864
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135624131
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135418144) is 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5(c6ccc(Cl)cc6)CCCC5)CC4)nc32)c1.
What is the InChIKey of 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LCOGBCRBWBCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-19-5-6-20(2)22(17-19)18-37-27-25(34-35-37)28(38)33-26(32-27)21-11-15-36(16-12-21)29(39)30(13-3-4-14-30)23-7-9-24(31)10-8-23/h5-10,17,21H,3-4,11-16,18H2,1-2H3,(H,32,33,38).
What are the key properties of 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 545.09 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135418144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).