N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide

C22H20ClN3O2 — CID 154857123

IUPACN-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12
InChIInChI=1S/C22H20ClN3O2/c1-3-20(27)26(14-16-9-5-7-11-19(16)23)21(22(28)24-2)18-13-25-12-15-8-4-6-10-17(15)18/h3-13,21H,1,14H2,2H3,(H,24,28)
InChIKeyBGENRWQCGHZAQL-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.89
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide

N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 154857123) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide
PubChem CID154857123
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12
InChIInChI=1S/C22H20ClN3O2/c1-3-20(27)26(14-16-9-5-7-11-19(16)23)21(22(28)24-2)18-13-25-12-15-8-4-6-10-17(15)18/h3-13,21H,1,14H2,2H3,(H,24,28)
InChIKeyBGENRWQCGHZAQL-UHFFFAOYSA-N
XLogP3.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CID 1345
N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide
CID 24839733
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide C-11
CID 450825
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
CID 6603767
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-(111C)methylisoquinoline-3-carboxamide
CID 13272374
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 11500992
Dipeptidyl nitrile inhibitor, 16
CID 44224126
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
ALP-POS-6f6ae286-5
CID 169423179
6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423222
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423230

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 154857123) is N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is BGENRWQCGHZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-20(27)26(14-16-9-5-7-11-19(16)23)21(22(28)24-2)18-13-25-12-15-8-4-6-10-17(15)18/h3-13,21H,1,14H2,2H3,(H,24,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 393.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[1-isoquinolin-4-yl-2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154857123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).