N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C26H24N4O2 — CID 44580647

IUPACN-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C26H24N4O2/c1-17-4-7-21(16-22(17)19-6-5-18-8-11-28-26(32)23(18)14-19)29-25(31)20-9-10-27-24(15-20)30-12-2-3-13-30/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyXNDBJDASTBQWJM-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.75
Rot. Bonds4

About N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 44580647) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID44580647
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC NameN-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C26H24N4O2/c1-17-4-7-21(16-22(17)19-6-5-18-8-11-28-26(32)23(18)14-19)29-25(31)20-9-10-27-24(15-20)30-12-2-3-13-30/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyXNDBJDASTBQWJM-UHFFFAOYSA-N
XLogP4.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 44580647) is N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is XNDBJDASTBQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-17-4-7-21(16-22(17)19-6-5-18-8-11-28-26(32)23(18)14-19)29-25(31)20-9-10-27-24(15-20)30-12-2-3-13-30/h4-11,14-16H,2-3,12-13H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(1-oxo-2H-isoquinolin-7-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 44580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).