5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C29H33BrClN3O3 — CID 142451571

IUPAC5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1
InChIInChI=1S/C29H33BrClN3O3/c1-3-19-7-6-14-34(17-19)28-18(2)27(23-15-21(30)11-12-25(23)33-28)29(37)32-16-20(10-13-26(35)36)22-8-4-5-9-24(22)31/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZJUNBYODVQMUCZ-UHFFFAOYSA-N
MW586.96 g/mol
LogP6.96
Rot. Bonds9

About 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 142451571) has the molecular formula C29H33BrClN3O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID142451571
Molecular FormulaC29H33BrClN3O3
Molecular Weight586.96 g/mol
Exact Mass585.14
IUPAC Name5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1
InChIInChI=1S/C29H33BrClN3O3/c1-3-19-7-6-14-34(17-19)28-18(2)27(23-15-21(30)11-12-25(23)33-28)29(37)32-16-20(10-13-26(35)36)22-8-4-5-9-24(22)31/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZJUNBYODVQMUCZ-UHFFFAOYSA-N
XLogP6.96
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 142451571) is 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1.
What is the InChIKey of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is ZJUNBYODVQMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN3O3/c1-3-19-7-6-14-34(17-19)28-18(2)27(23-15-21(30)11-12-25(23)33-28)29(37)32-16-20(10-13-26(35)36)22-8-4-5-9-24(22)31/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 586.96 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 142451571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).