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

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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).