ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate

C27H33ClN2O3 — CID 12784569

IUPACethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C27H33ClN2O3/c1-2-33-27(32)21-9-7-19(8-10-21)13-15-29-26(31)24-17-23(28)11-12-25(24)30-16-14-20-5-3-4-6-22(20)18-30/h7-12,17,20,22H,2-6,13-16,18H2,1H3,(H,29,31)
InChIKeySLMNAHDBUCTAFX-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.51
Rot. Bonds7

About ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate

ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate (PubChem CID 12784569) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
PubChem CID12784569
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Nameethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C27H33ClN2O3/c1-2-33-27(32)21-9-7-19(8-10-21)13-15-29-26(31)24-17-23(28)11-12-25(24)30-16-14-20-5-3-4-6-22(20)18-30/h7-12,17,20,22H,2-6,13-16,18H2,1H3,(H,29,31)
InChIKeySLMNAHDBUCTAFX-UHFFFAOYSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

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methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
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4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
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4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
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methyl 4-[2-[[2-(azonan-1-yl)-5-chlorobenzoyl]amino]ethyl]-2-methoxybenzoate
CID 10838212
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 4285590
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
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ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate (CID 12784569) is ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCCC3C2)cc1.
What is the InChIKey of ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate?
The InChIKey is SLMNAHDBUCTAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-2-33-27(32)21-9-7-19(8-10-21)13-15-29-26(31)24-17-23(28)11-12-25(24)30-16-14-20-5-3-4-6-22(20)18-30/h7-12,17,20,22H,2-6,13-16,18H2,1H3,(H,29,31).
What are the key properties of ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate?
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate has a molecular weight of 469.03 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 12784569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).