ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride

C26H27ClN2O3 — CID 163325539

IUPACethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C26H26N2O3.ClH/c1-2-31-26(30)23-9-5-6-10-24(23)27-25(29)21-13-11-19(12-14-21)17-28-16-15-20-7-3-4-8-22(20)18-28;/h3-14H,2,15-18H2,1H3,(H,27,29);1H
InChIKeyIKQPJKLFNIVBCA-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.10
Rot. Bonds6

About ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride

ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride (PubChem CID 163325539) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
PubChem CID163325539
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Nameethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C26H26N2O3.ClH/c1-2-31-26(30)23-9-5-6-10-24(23)27-25(29)21-13-11-19(12-14-21)17-28-16-15-20-7-3-4-8-22(20)18-28;/h3-14H,2,15-18H2,1H3,(H,27,29);1H
InChIKeyIKQPJKLFNIVBCA-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 1316796
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
ethyl 2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoate
CID 28566722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride (CID 163325539) is ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride is CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride?
The InChIKey is IKQPJKLFNIVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.ClH/c1-2-31-26(30)23-9-5-6-10-24(23)27-25(29)21-13-11-19(12-14-21)17-28-16-15-20-7-3-4-8-22(20)18-28;/h3-14H,2,15-18H2,1H3,(H,27,29);1H.
What are the key properties of ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride?
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride has a molecular weight of 450.97 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 163325539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).