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

C56H64ClN9O10 — CID 167649553

IUPACacetonitrile;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
SMILESCC#N.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1.Nc1ccccc1C(=O)O
InChIInChI=1S/C27H30N4O5.C20H24ClN3O3.C7H7NO2.C2H3N/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;1-13-5-6-16-14(11-13)17(21)15(12-22-16)18(25)23-7-9-24(10-8-23)19(26)27-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;1-2-3/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34);5-6,11-12H,7-10H2,1-4H3;1-4H,8H2,(H,9,10);1H3
InChIKeyQJIZVFVUASSSLM-UHFFFAOYSA-N
MW1058.63 g/mol
LogP10.06
Rot. Bonds6

About 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

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 (PubChem CID 167649553) has the molecular formula C56H64ClN9O10 and a molecular weight of 1058.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID167649553
Molecular FormulaC56H64ClN9O10
Molecular Weight1058.63 g/mol
Exact Mass1057.45
IUPAC Nameacetonitrile;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
SMILESCC#N.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1.Nc1ccccc1C(=O)O
InChIInChI=1S/C27H30N4O5.C20H24ClN3O3.C7H7NO2.C2H3N/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;1-13-5-6-16-14(11-13)17(21)15(12-22-16)18(25)23-7-9-24(10-8-23)19(26)27-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;1-2-3/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34);5-6,11-12H,7-10H2,1-4H3;1-4H,8H2,(H,9,10);1H3
InChIKeyQJIZVFVUASSSLM-UHFFFAOYSA-N
XLogP10.06
TPSA261.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.63
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649554
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
CID 167595416
[4-(2-chloro-4-methylanilino)quinolin-3-yl]-morpholin-4-ylmethanone
CID 27371221
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 171478041
[4-(2-ethylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001536
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
[6-chloro-4-[[(1S)-1-phenylethyl]amino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 95795098
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2c1.Cc1ccc2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Nc3ccccc3C(=O)O)c2c1.Nc1ccccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is QJIZVFVUASSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5.C20H24ClN3O3.C7H7NO2.C2H3N/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;1-13-5-6-16-14(11-13)17(21)15(12-22-16)18(25)23-7-9-24(10-8-23)19(26)27-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;1-2-3/h5-10,15-16H,11-14H2,1-4H3,(H,28,29)(H,33,34);5-6,11-12H,7-10H2,1-4H3;1-4H,8H2,(H,9,10);1H3.
What are the key properties of 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?
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 has a molecular weight of 1058.63 g/mol, XLogP of 10.06, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167649553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).