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

C25H23ClN2O3 — CID 92770835

IUPACethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O3/c1-2-31-24(29)18-11-13-19(14-12-18)27-25(30)28-16-15-17-7-3-4-8-20(17)23(28)21-9-5-6-10-22(21)26/h3-14,23H,2,15-16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHFSZLUQUAFLMNJ-QHCPKHFHSA-N
MW434.92 g/mol
LogP5.70
Rot. Bonds4

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

ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92770835) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID92770835
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Nameethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O3/c1-2-31-24(29)18-11-13-19(14-12-18)27-25(30)28-16-15-17-7-3-4-8-20(17)23(28)21-9-5-6-10-22(21)26/h3-14,23H,2,15-16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHFSZLUQUAFLMNJ-QHCPKHFHSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768228
ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
CID 42741054
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769135
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92769753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92770835) is ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is HFSZLUQUAFLMNJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-2-31-24(29)18-11-13-19(14-12-18)27-25(30)28-16-15-17-7-3-4-8-20(17)23(28)21-9-5-6-10-22(21)26/h3-14,23H,2,15-16H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 434.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92770835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).