(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C25H20Cl2N2O4 — CID 67276282

IUPAC(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESNC(=O)COC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N2O4/c26-17-9-5-15(6-10-17)13-29-23(16-7-11-18(27)12-8-16)22(25(32)33-14-21(28)30)19-3-1-2-4-20(19)24(29)31/h1-12,22-23H,13-14H2,(H2,28,30)
InChIKeyIMTMOQYPVDRGOT-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.50
Rot. Bonds6

About (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 67276282) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID67276282
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESNC(=O)COC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N2O4/c26-17-9-5-15(6-10-17)13-29-23(16-7-11-18(27)12-8-16)22(25(32)33-14-21(28)30)19-3-1-2-4-20(19)24(29)31/h1-12,22-23H,13-14H2,(H2,28,30)
InChIKeyIMTMOQYPVDRGOT-UHFFFAOYSA-N
XLogP4.50
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Related Compounds

(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070
2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24803828
3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972578
3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972504

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 67276282) is (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is NC(=O)COC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is IMTMOQYPVDRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c26-17-9-5-15(6-10-17)13-29-23(16-7-11-18(27)12-8-16)22(25(32)33-14-21(28)30)19-3-1-2-4-20(19)24(29)31/h1-12,22-23H,13-14H2,(H2,28,30).
What are the key properties of (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 483.35 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 67276282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).