N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide

C14H15ClN4O2 — CID 59756671

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCCN1
InChIInChI=1S/C14H15ClN4O2/c15-10-6-9-8(1-2-18-13(9)20)5-11(10)19-14(21)12-7-16-3-4-17-12/h1-2,5-6,12,16-17H,3-4,7H2,(H,18,20)(H,19,21)
InChIKeyQFWDAWCKKILIFC-UHFFFAOYSA-N
MW306.75 g/mol
LogP0.68
Rot. Bonds2

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide (PubChem CID 59756671) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
PubChem CID59756671
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCCN1
InChIInChI=1S/C14H15ClN4O2/c15-10-6-9-8(1-2-18-13(9)20)5-11(10)19-14(21)12-7-16-3-4-17-12/h1-2,5-6,12,16-17H,3-4,7H2,(H,18,20)(H,19,21)
InChIKeyQFWDAWCKKILIFC-UHFFFAOYSA-N
XLogP0.68
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651
4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide
CID 46890650
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-pyridin-3-ylpyrrolidine-3-carboxamide
CID 46890049
3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
CID 59756559
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59756654
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
CID 143649167
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
CID 68873926
(3R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-methylpentanamide
CID 143649216
N-(2,4-dimethylphenyl)piperazine-2-carboxamide
CID 55178030
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-naphthalen-1-ylpropanamide
CID 68875523
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
N-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]piperazine-2-carboxamide
CID 177062410

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide (CID 59756671) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide is O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCCN1.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide?
The InChIKey is QFWDAWCKKILIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-10-6-9-8(1-2-18-13(9)20)5-11(10)19-14(21)12-7-16-3-4-17-12/h1-2,5-6,12,16-17H,3-4,7H2,(H,18,20)(H,19,21).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide has a molecular weight of 306.75 g/mol, XLogP of 0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide is sourced from PubChem (CID 59756671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).