2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid

C81H89N13O10 — CID 158065962

IUPAC2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C36H41N5O5.C26H25N5O.C19H23N3O4/c1-35(2,3)45-33(43)39-30-10-8-25(24-11-13-37-14-12-24)19-27(30)21-32(42)28-20-26-7-9-29(22-31(26)38-23-28)40-15-17-41(18-16-40)34(44)46-36(4,5)6;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-14,19-20,22-23H,15-18,21H2,1-6H3,(H,39,43);1-8,13-14,16-17,29H,9-12,15,27H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24)
InChIKeyFLFMSKSOKUNCRR-UHFFFAOYSA-N
MW1404.68 g/mol
LogP13.83
Rot. Bonds13

About 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid

2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 158065962) has the molecular formula C81H89N13O10 and a molecular weight of 1404.68 g/mol. Its IUPAC name is 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID158065962
Molecular FormulaC81H89N13O10
Molecular Weight1404.68 g/mol
Exact Mass1403.69
IUPAC Name2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C36H41N5O5.C26H25N5O.C19H23N3O4/c1-35(2,3)45-33(43)39-30-10-8-25(24-11-13-37-14-12-24)19-27(30)21-32(42)28-20-26-7-9-29(22-31(26)38-23-28)40-15-17-41(18-16-40)34(44)46-36(4,5)6;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-14,19-20,22-23H,15-18,21H2,1-6H3,(H,39,43);1-8,13-14,16-17,29H,9-12,15,27H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24)
InChIKeyFLFMSKSOKUNCRR-UHFFFAOYSA-N
XLogP13.83
TPSA281.07 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.68
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
4'-(4-(4-Propionylpiperazin-1-yl)-3(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylic acid
CID 49783031
5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 87369118
methanol;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 90948785
N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid
CID 91199692
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 157957145
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate;N-[(4-ethylphenyl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid
CID 157988525
N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 158027855
sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
CID 158789448
1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159142495
6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;6-(2-hydroxypropan-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2-hydroxypropan-2-yl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 159326265

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 158065962) is 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is FLFMSKSOKUNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5.C26H25N5O.C19H23N3O4/c1-35(2,3)45-33(43)39-30-10-8-25(24-11-13-37-14-12-24)19-27(30)21-32(42)28-20-26-7-9-29(22-31(26)38-23-28)40-15-17-41(18-16-40)34(44)46-36(4,5)6;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)15-26(32)22-14-20-1-3-23(16-25(20)30-17-22)31-11-9-29-10-12-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-14,19-20,22-23H,15-18,21H2,1-6H3,(H,39,43);1-8,13-14,16-17,29H,9-12,15,27H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 1404.68 g/mol, XLogP of 13.83, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 158065962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).