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

C29H31BrCl3N3O3 — CID 142451423

IUPAC5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid
SMILESCCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3c(Cl)ccc(Cl)c3Cl)c2C)C1
InChIInChI=1S/C29H31BrCl3N3O3/c1-3-17-5-4-12-36(15-17)28-16(2)25(20-13-19(30)7-10-23(20)35-28)29(39)34-14-18(6-11-24(37)38)26-21(31)8-9-22(32)27(26)33/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyRHQLMXROLJLQMT-UHFFFAOYSA-N
MW655.85 g/mol
LogP8.27
Rot. Bonds9

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

5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid (PubChem CID 142451423) has the molecular formula C29H31BrCl3N3O3 and a molecular weight of 655.85 g/mol. Its IUPAC name is 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid
PubChem CID142451423
Molecular FormulaC29H31BrCl3N3O3
Molecular Weight655.85 g/mol
Exact Mass653.06
IUPAC Name5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid
SMILESCCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3c(Cl)ccc(Cl)c3Cl)c2C)C1
InChIInChI=1S/C29H31BrCl3N3O3/c1-3-17-5-4-12-36(15-17)28-16(2)25(20-13-19(30)7-10-23(20)35-28)29(39)34-14-18(6-11-24(37)38)26-21(31)8-9-22(32)27(26)33/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyRHQLMXROLJLQMT-UHFFFAOYSA-N
XLogP8.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.85
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid?
The IUPAC name of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid (CID 142451423) is 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid is CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3c(Cl)ccc(Cl)c3Cl)c2C)C1.
What is the InChIKey of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid?
The InChIKey is RHQLMXROLJLQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl3N3O3/c1-3-17-5-4-12-36(15-17)28-16(2)25(20-13-19(30)7-10-23(20)35-28)29(39)34-14-18(6-11-24(37)38)26-21(31)8-9-22(32)27(26)33/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid?
5-[[6-bromo-2-(3-ethylpiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,3,6-trichlorophenyl)pentanoic acid has a molecular weight of 655.85 g/mol, XLogP of 8.27, 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-(2,3,6-trichlorophenyl)pentanoic acid is sourced from PubChem (CID 142451423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).