4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid

C29H27ClN2O3 — CID 56592491

IUPAC4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
SMILESO=C(O)CCCc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C29H27ClN2O3/c30-24-14-10-20(11-15-24)16-17-31-29(35)22-12-8-21(9-13-22)18-27-26-6-2-1-5-25(26)23(19-32-27)4-3-7-28(33)34/h1-2,5-6,8-15,19H,3-4,7,16-18H2,(H,31,35)(H,33,34)
InChIKeyGSHSVOQRRISHSW-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.86
Rot. Bonds10

About 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid

4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid (PubChem CID 56592491) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
PubChem CID56592491
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Name4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
SMILESO=C(O)CCCc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C29H27ClN2O3/c30-24-14-10-20(11-15-24)16-17-31-29(35)22-12-8-21(9-13-22)18-27-26-6-2-1-5-25(26)23(19-32-27)4-3-7-28(33)34/h1-2,5-6,8-15,19H,3-4,7,16-18H2,(H,31,35)(H,33,34)
InChIKeyGSHSVOQRRISHSW-UHFFFAOYSA-N
XLogP5.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
CID 123398488
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158292
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 53108683
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid (CID 56592491) is 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid is O=C(O)CCCc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid?
The InChIKey is GSHSVOQRRISHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c30-24-14-10-20(11-15-24)16-17-31-29(35)22-12-8-21(9-13-22)18-27-26-6-2-1-5-25(26)23(19-32-27)4-3-7-28(33)34/h1-2,5-6,8-15,19H,3-4,7,16-18H2,(H,31,35)(H,33,34).
What are the key properties of 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid?
4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid has a molecular weight of 487.00 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid is sourced from PubChem (CID 56592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).