2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C30H25Cl3N2O3 — CID 10393176

IUPAC2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C30H25Cl3N2O3/c31-21-10-8-20(9-11-21)30(14-1-2-15-30)29(38)35-26(28(36)37)17-18-6-12-24-19(16-18)7-13-25(34-24)27-22(32)4-3-5-23(27)33/h3-13,16,26H,1-2,14-15,17H2,(H,35,38)(H,36,37)
InChIKeyFMUNWFDXIYAKEU-UHFFFAOYSA-N
MW567.90 g/mol
LogP7.49
Rot. Bonds7

About 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 10393176) has the molecular formula C30H25Cl3N2O3 and a molecular weight of 567.90 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID10393176
Molecular FormulaC30H25Cl3N2O3
Molecular Weight567.90 g/mol
Exact Mass566.09
IUPAC Name2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C30H25Cl3N2O3/c31-21-10-8-20(9-11-21)30(14-1-2-15-30)29(38)35-26(28(36)37)17-18-6-12-24-19(16-18)7-13-25(34-24)27-22(32)4-3-5-23(27)33/h3-13,16,26H,1-2,14-15,17H2,(H,35,38)(H,36,37)
InChIKeyFMUNWFDXIYAKEU-UHFFFAOYSA-N
XLogP7.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 10393176) is 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is O=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is FMUNWFDXIYAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N2O3/c31-21-10-8-20(9-11-21)30(14-1-2-15-30)29(38)35-26(28(36)37)17-18-6-12-24-19(16-18)7-13-25(34-24)27-22(32)4-3-5-23(27)33/h3-13,16,26H,1-2,14-15,17H2,(H,35,38)(H,36,37).
What are the key properties of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 567.90 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 10393176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).