3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide

C27H25ClN4O3 — CID 11213972

IUPAC3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1
InChIInChI=1S/C27H25ClN4O3/c1-3-23(33)25-24(16-7-5-4-6-8-16)21-13-17(28)9-12-20(21)27(35)32(25)15-19-14-22(31(2)30-19)26(34)29-18-10-11-18/h4-9,12-14,18H,3,10-11,15H2,1-2H3,(H,29,34)
InChIKeyGKVXJRRPJPKFDQ-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.59
Rot. Bonds7

About 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide

3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide (PubChem CID 11213972) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide
PubChem CID11213972
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1
InChIInChI=1S/C27H25ClN4O3/c1-3-23(33)25-24(16-7-5-4-6-8-16)21-13-17(28)9-12-20(21)27(35)32(25)15-19-14-22(31(2)30-19)26(34)29-18-10-11-18/h4-9,12-14,18H,3,10-11,15H2,1-2H3,(H,29,34)
InChIKeyGKVXJRRPJPKFDQ-UHFFFAOYSA-N
XLogP4.59
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Dipeptidyl nitrile inhibitor, 24
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5-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-2-(2,2-difluoroethyl)pyrazole-3-carboxamide
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3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,N,1-trimethylpyrazole-5-carboxamide
CID 44451588
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CID 44451589
3-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 44451616

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide (CID 11213972) is 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide is CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1.
What is the InChIKey of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide?
The InChIKey is GKVXJRRPJPKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-3-23(33)25-24(16-7-5-4-6-8-16)21-13-17(28)9-12-20(21)27(35)32(25)15-19-14-22(31(2)30-19)26(34)29-18-10-11-18/h4-9,12-14,18H,3,10-11,15H2,1-2H3,(H,29,34).
What are the key properties of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide?
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N-cyclopropyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 11213972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).