methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate

C25H21ClN2O4 — CID 2096519

IUPACmethyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-32-25(31)20-12-11-19(26)14-21(20)27-23(29)22-13-17-9-5-6-10-18(17)15-28(22)24(30)16-7-3-2-4-8-16/h2-12,14,22H,13,15H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyPRJPJNKNIPTIBK-JOCHJYFZSA-N
MW448.91 g/mol
LogP4.33
Rot. Bonds4

About methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate

methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate (PubChem CID 2096519) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
PubChem CID2096519
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namemethyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-32-25(31)20-12-11-19(26)14-21(20)27-23(29)22-13-17-9-5-6-10-18(17)15-28(22)24(30)16-7-3-2-4-8-16/h2-12,14,22H,13,15H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyPRJPJNKNIPTIBK-JOCHJYFZSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2109635
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
1-benzoyl-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-2-carboxamide
CID 20954591
(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2480971
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4827261
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41093802
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
(4R)-3-benzoyl-N-(2,5-dichlorophenyl)-1,3-thiazolidine-4-carboxamide
CID 52716357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate (CID 2096519) is methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is PRJPJNKNIPTIBK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-32-25(31)20-12-11-19(26)14-21(20)27-23(29)22-13-17-9-5-6-10-18(17)15-28(22)24(30)16-7-3-2-4-8-16/h2-12,14,22H,13,15H2,1H3,(H,27,29)/t22-/m1/s1.
What are the key properties of methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate?
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 448.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 2096519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).