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

C22H19ClN4O3 — CID 169423086

IUPAC6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)
InChIKeyJTYFNCRZNYLUFK-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.81
Rot. Bonds4

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

6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423086) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423086
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)
InChIKeyJTYFNCRZNYLUFK-UHFFFAOYSA-N
XLogP2.81
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 25186569
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
Dipeptidyl nitrile inhibitor, 16
CID 44224126
2-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}pyrido[4,3-D]pyrimidin-4(1h)-One
CID 135566787
MAT-POS-e194df51-1
CID 156906151
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11091738
3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
CID 127047065

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423086) is 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JTYFNCRZNYLUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).