6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H23ClN4O3 — CID 169423253

IUPAC6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1
InChIInChI=1S/C25H23ClN4O3/c26-16-8-9-19-20(10-16)21(13-30(25(19)33)14-23(31)28-17-5-3-6-17)24(32)29-22-12-27-11-15-4-1-2-7-18(15)22/h1-2,4,7-12,17,21H,3,5-6,13-14H2,(H,28,31)(H,29,32)
InChIKeyFHEOMFOVFWWOSV-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.73
Rot. Bonds5

About 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423253) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423253
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1
InChIInChI=1S/C25H23ClN4O3/c26-16-8-9-19-20(10-16)21(13-30(25(19)33)14-23(31)28-17-5-3-6-17)24(32)29-22-12-27-11-15-4-1-2-7-18(15)22/h1-2,4,7-12,17,21H,3,5-6,13-14H2,(H,28,31)(H,29,32)
InChIKeyFHEOMFOVFWWOSV-UHFFFAOYSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-(7-fluoroisoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423254
6-chloro-N-isoquinolin-4-yl-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423149
(4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423300
(4S)-6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169408337
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
1-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 156906871
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4S)-6-chloro-N-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423253) is 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1.
What is the InChIKey of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FHEOMFOVFWWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-16-8-9-19-20(10-16)21(13-30(25(19)33)14-23(31)28-17-5-3-6-17)24(32)29-22-12-27-11-15-4-1-2-7-18(15)22/h1-2,4,7-12,17,21H,3,5-6,13-14H2,(H,28,31)(H,29,32).
What are the key properties of 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(cyclobutylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).