5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C27H29BrClN3O4 — CID 142451422

IUPAC5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCOC(C)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H29BrClN3O4/c1-16-15-32(11-12-36-16)26-17(2)25(21-13-19(28)8-9-23(21)31-26)27(35)30-14-18(7-10-24(33)34)20-5-3-4-6-22(20)29/h3-6,8-9,13,16,18H,7,10-12,14-15H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyBTEVEIOFUJLTPG-UHFFFAOYSA-N
MW574.90 g/mol
LogP5.56
Rot. Bonds8

About 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 142451422) has the molecular formula C27H29BrClN3O4 and a molecular weight of 574.90 g/mol. Its IUPAC name is 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID142451422
Molecular FormulaC27H29BrClN3O4
Molecular Weight574.90 g/mol
Exact Mass573.10
IUPAC Name5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCOC(C)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H29BrClN3O4/c1-16-15-32(11-12-36-16)26-17(2)25(21-13-19(28)8-9-23(21)31-26)27(35)30-14-18(7-10-24(33)34)20-5-3-4-6-22(20)29/h3-6,8-9,13,16,18H,7,10-12,14-15H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyBTEVEIOFUJLTPG-UHFFFAOYSA-N
XLogP5.56
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid with MolForge

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Related Compounds

(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451512
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 172871697
(4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677913
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451510
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 135358219
(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-dichlorophenyl)pentanoic acid
CID 162678021

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 142451422) is 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CCOC(C)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is BTEVEIOFUJLTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClN3O4/c1-16-15-32(11-12-36-16)26-17(2)25(21-13-19(28)8-9-23(21)31-26)27(35)30-14-18(7-10-24(33)34)20-5-3-4-6-22(20)29/h3-6,8-9,13,16,18H,7,10-12,14-15H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 574.90 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 142451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).