(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H22ClN3O2 — CID 51540000

IUPAC(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-12-7-13(2)19(16(21)8-12)23-18(25)11-24-10-15-6-4-3-5-14(15)9-17(24)20(22)26/h3-8,17H,9-11H2,1-2H3,(H2,22,26)(H,23,25)/t17-/m0/s1
InChIKeyDAZSJCYXPGRDJT-KRWDZBQOSA-N
MW371.87 g/mol
LogP2.81
Rot. Bonds4

About (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51540000) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51540000
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-12-7-13(2)19(16(21)8-12)23-18(25)11-24-10-15-6-4-3-5-14(15)9-17(24)20(22)26/h3-8,17H,9-11H2,1-2H3,(H2,22,26)(H,23,25)/t17-/m0/s1
InChIKeyDAZSJCYXPGRDJT-KRWDZBQOSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934902
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45355945
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948145

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51540000) is (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(C)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c(Cl)c1.
What is the InChIKey of (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DAZSJCYXPGRDJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-12-7-13(2)19(16(21)8-12)23-18(25)11-24-10-15-6-4-3-5-14(15)9-17(24)20(22)26/h3-8,17H,9-11H2,1-2H3,(H2,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 371.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51540000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).