[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C29H25ClN2O4 — CID 23888119

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C29H25ClN2O4/c1-18(27(33)32-17-7-9-19-8-3-6-12-24(19)32)36-29(35)26-25(20-13-15-21(30)16-14-20)22-10-4-5-11-23(22)28(34)31(26)2/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyYLMHNQXAQIBRAE-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.38
Rot. Bonds4

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23888119) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23888119
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C29H25ClN2O4/c1-18(27(33)32-17-7-9-19-8-3-6-12-24(19)32)36-29(35)26-25(20-13-15-21(30)16-14-20)22-10-4-5-11-23(22)28(34)31(26)2/h3-6,8,10-16,18H,7,9,17H2,1-2H3
InChIKeyYLMHNQXAQIBRAE-UHFFFAOYSA-N
XLogP5.38
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate with MolForge

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
(1-carbazol-9-yl-1-oxopropan-2-yl) 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774021
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540390
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 42903277
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 4964057
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23888119) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is CC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is YLMHNQXAQIBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-18(27(33)32-17-7-9-19-8-3-6-12-24(19)32)36-29(35)26-25(20-13-15-21(30)16-14-20)22-10-4-5-11-23(22)28(34)31(26)2/h3-6,8,10-16,18H,7,9,17H2,1-2H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23888119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).