5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile

C17H13ClN4O2 — CID 118955397

IUPAC5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIInChI=1S/C17H13ClN4O2/c1-22-13(8-19)3-5-15(17(22)24)20-9-11-6-10-7-12(18)2-4-14(10)21-16(11)23/h2-7,20H,9H2,1H3,(H,21,23)
InChIKeyPDMDNRKCRBOWOM-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.36
Rot. Bonds3

About 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile

5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 118955397) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile
PubChem CID118955397
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIInChI=1S/C17H13ClN4O2/c1-22-13(8-19)3-5-15(17(22)24)20-9-11-6-10-7-12(18)2-4-14(10)21-16(11)23/h2-7,20H,9H2,1H3,(H,21,23)
InChIKeyPDMDNRKCRBOWOM-UHFFFAOYSA-N
XLogP2.36
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The IUPAC name of 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile (CID 118955397) is 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile.
What is the SMILES notation for 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The canonical SMILES for 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile is Cn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O.
What is the InChIKey of 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The InChIKey is PDMDNRKCRBOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-22-13(8-19)3-5-15(17(22)24)20-9-11-6-10-7-12(18)2-4-14(10)21-16(11)23/h2-7,20H,9H2,1H3,(H,21,23).
What are the key properties of 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 340.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 118955397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).