7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one

C18H16ClN3O2 — CID 146730595

IUPAC7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one
SMILESO=C(CNCc1ccncc1)Cc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-17-9-16-13(3-6-22-18(16)24)7-14(17)8-15(23)11-21-10-12-1-4-20-5-2-12/h1-7,9,21H,8,10-11H2,(H,22,24)
InChIKeyRHLADYZDTHHZGE-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.48
Rot. Bonds6

About 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one

7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one (PubChem CID 146730595) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one
PubChem CID146730595
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one
SMILESO=C(CNCc1ccncc1)Cc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-17-9-16-13(3-6-22-18(16)24)7-14(17)8-15(23)11-21-10-12-1-4-20-5-2-12/h1-7,9,21H,8,10-11H2,(H,22,24)
InChIKeyRHLADYZDTHHZGE-UHFFFAOYSA-N
XLogP2.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one
CID 71215768
7-chloro-6-(fluoroamino)-2H-isoquinolin-1-one
CID 138529047
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-5-carboxamide
CID 154860077
4-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1H-pyridine-3-carboxamide
CID 110648335
(3R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-methylpentanamide
CID 143649216
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-pyridin-3-ylpyrrolidine-3-carboxamide
CID 46890049
7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
CID 135277421
1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
CID 58367625
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-naphthalen-1-ylpropanamide
CID 68875523
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one (CID 146730595) is 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one is O=C(CNCc1ccncc1)Cc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one?
The InChIKey is RHLADYZDTHHZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-17-9-16-13(3-6-22-18(16)24)7-14(17)8-15(23)11-21-10-12-1-4-20-5-2-12/h1-7,9,21H,8,10-11H2,(H,22,24).
What are the key properties of 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one?
7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one has a molecular weight of 341.80 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 146730595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).