2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid

C27H30N4O5 — CID 167649554

IUPAC2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
SMILESCc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C27H30N4O5/c1-17-9-10-21-19(15-17)23(29-22-8-6-5-7-18(22)25(33)34)20(16-28-21)24(32)30-11-13-31(14-12-30)26(35)36-27(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34)
InChIKeyFONYMMHKPJFAEG-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.68
Rot. Bonds4

About 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid

2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid (PubChem CID 167649554) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
PubChem CID167649554
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
SMILESCc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C27H30N4O5/c1-17-9-10-21-19(15-17)23(29-22-8-6-5-7-18(22)25(33)34)20(16-28-21)24(32)30-11-13-31(14-12-30)26(35)36-27(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34)
InChIKeyFONYMMHKPJFAEG-UHFFFAOYSA-N
XLogP4.68
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

acetonitrile;2-aminobenzoic acid;tert-butyl 4-(4-chloro-6-methylquinoline-3-carbonyl)piperazine-1-carboxylate;2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649553
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
CID 167595416
2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
[4-(2-chloro-4-methylanilino)quinolin-3-yl]-morpholin-4-ylmethanone
CID 27371221
tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 171478041
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
[4-(2-chloro-4-methylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001687
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
[4-(2-ethylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001536
4-(2-carboxyanilino)-6-(1H-indol-5-yloxy)quinoline-3-carboxylic acid
CID 155245846
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid (CID 167649554) is 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid is Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid?
The InChIKey is FONYMMHKPJFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17-9-10-21-19(15-17)23(29-22-8-6-5-7-18(22)25(33)34)20(16-28-21)24(32)30-11-13-31(14-12-30)26(35)36-27(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34).
What are the key properties of 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid?
2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 167649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).