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

C24H21ClN2O3 — CID 92769753

IUPACmethyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O3/c1-30-23(28)18-6-4-7-20(15-18)26-24(29)27-14-13-16-5-2-3-8-21(16)22(27)17-9-11-19(25)12-10-17/h2-12,15,22H,13-14H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyWRKHIEXXSNDAIF-JOCHJYFZSA-N
MW420.90 g/mol
LogP5.31
Rot. Bonds3

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

methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92769753) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID92769753
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Namemethyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O3/c1-30-23(28)18-6-4-7-20(15-18)26-24(29)27-14-13-16-5-2-3-8-21(16)22(27)17-9-11-19(25)12-10-17/h2-12,15,22H,13-14H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyWRKHIEXXSNDAIF-JOCHJYFZSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 59995925
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769959
1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 46095662
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
(1R)-N-[3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536396
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
methyl 3-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42650925
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92769753) is methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is WRKHIEXXSNDAIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-30-23(28)18-6-4-7-20(15-18)26-24(29)27-14-13-16-5-2-3-8-21(16)22(27)17-9-11-19(25)12-10-17/h2-12,15,22H,13-14H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 420.90 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92769753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).