5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C28H29BrClN3O3 — CID 142451512

IUPAC5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CC3CC(C3)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H29BrClN3O3/c1-16-26(28(36)31-13-19(6-9-25(34)35)21-4-2-3-5-23(21)30)22-12-20(29)7-8-24(22)32-27(16)33-14-17-10-18(11-17)15-33/h2-5,7-8,12,17-19H,6,9-11,13-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyUMMYTTCHHVCCOP-UHFFFAOYSA-N
MW570.92 g/mol
LogP6.18
Rot. Bonds8

About 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 142451512) has the molecular formula C28H29BrClN3O3 and a molecular weight of 570.92 g/mol. Its IUPAC name is 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID142451512
Molecular FormulaC28H29BrClN3O3
Molecular Weight570.92 g/mol
Exact Mass569.11
IUPAC Name5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CC3CC(C3)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H29BrClN3O3/c1-16-26(28(36)31-13-19(6-9-25(34)35)21-4-2-3-5-23(21)30)22-12-20(29)7-8-24(22)32-27(16)33-14-17-10-18(11-17)15-33/h2-5,7-8,12,17-19H,6,9-11,13-15H2,1H3,(H,31,36)(H,34,35)
InChIKeyUMMYTTCHHVCCOP-UHFFFAOYSA-N
XLogP6.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
(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-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 172871697
(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-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451422
(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
5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 135357230

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 142451512) is 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CC3CC(C3)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is UMMYTTCHHVCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O3/c1-16-26(28(36)31-13-19(6-9-25(34)35)21-4-2-3-5-23(21)30)22-12-20(29)7-8-24(22)32-27(16)33-14-17-10-18(11-17)15-33/h2-5,7-8,12,17-19H,6,9-11,13-15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 570.92 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 142451512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).