methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate

C29H27ClN2O3 — CID 123398488

IUPACmethyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)c(C)c2)c2ccccc12
InChIInChI=1S/C29H27ClN2O3/c1-19-15-21(9-12-24(19)29(34)31-14-13-20-7-10-23(30)11-8-20)16-27-26-6-4-3-5-25(26)22(18-32-27)17-28(33)35-2/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeySBCFBCFAGRAAFA-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.48
Rot. Bonds8

About methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate

methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate (PubChem CID 123398488) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
PubChem CID123398488
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Namemethyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)c(C)c2)c2ccccc12
InChIInChI=1S/C29H27ClN2O3/c1-19-15-21(9-12-24(19)29(34)31-14-13-20-7-10-23(30)11-8-20)16-27-26-6-4-3-5-25(26)22(18-32-27)17-28(33)35-2/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeySBCFBCFAGRAAFA-UHFFFAOYSA-N
XLogP5.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
CID 56592491
N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
CID 174692750
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
CID 46701944
N-[2-(4-chlorophenyl)ethyl]-4-fluoronaphthalene-1-carboxamide
CID 673823
N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255694
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
N-[2-(4-chlorophenyl)ethyl]-2-phenylmethoxyquinoline-4-carboxamide
CID 22577984
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]-2,3,5,6-tetramethylbenzene-1,4-dicarboxamide
CID 17139039
N-[2-(4-chlorophenyl)ethyl]-2,3-dimethylpyridine-4-carboxamide
CID 110853490
4-amino-N-[2-(4-chlorophenyl)ethyl]-3-methoxybenzamide
CID 104782528
2-amino-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61117267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate (CID 123398488) is methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate is COC(=O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)c(C)c2)c2ccccc12.
What is the InChIKey of methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate?
The InChIKey is SBCFBCFAGRAAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c1-19-15-21(9-12-24(19)29(34)31-14-13-20-7-10-23(30)11-8-20)16-27-26-6-4-3-5-25(26)22(18-32-27)17-28(33)35-2/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34).
What are the key properties of methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate?
methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate has a molecular weight of 487.00 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate is sourced from PubChem (CID 123398488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).