(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

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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).