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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid

C82H90N12O10 — CID 158867265

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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3c2)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.C20H24N2O4/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;1-20(2,3)26-19(25)22-10-8-21(9-11-22)17-7-6-14-12-16(18(23)24)5-4-15(14)13-17/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;4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyJBJWIADPGOKBSW-UHFFFAOYSA-N
MW1403.70 g/mol
LogP14.44
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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (PubChem CID 158867265) has the molecular formula C82H90N12O10 and a molecular weight of 1403.70 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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
PubChem CID158867265
Molecular FormulaC82H90N12O10
Molecular Weight1403.70 g/mol
Exact Mass1402.69
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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3c2)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.C20H24N2O4/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;1-20(2,3)26-19(25)22-10-8-21(9-11-22)17-7-6-14-12-16(18(23)24)5-4-15(14)13-17/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;4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyJBJWIADPGOKBSW-UHFFFAOYSA-N
XLogP14.44
TPSA268.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.70
LogP ≤ 514.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
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
3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
CID 157975644
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
4-[3-(4-aminopiperidin-1-yl)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-(azetidin-3-ylamino)-N-cyclopropyl-6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-fluorophenyl]-7-(trifluoromethyl)quinoline-3-carboxamide;4-[3-(cyclopropylcarbamoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid
CID 158511847
3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
CID 158514943
dichloromethane;2-[(1S)-1-phenylethyl]pyridine;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 159330572
Ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159770956
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-[(6-methyl-3-pyridinyl)methyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-(2-oxopyrrolidin-1-yl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 159970911
3-[4-(8-aminooctyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
CID 160241144
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
CID 160628262

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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (CID 158867265) 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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3c2)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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The InChIKey is JBJWIADPGOKBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5.C26H25N5O.C20H24N2O4/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;1-20(2,3)26-19(25)22-10-8-21(9-11-22)17-7-6-14-12-16(18(23)24)5-4-15(14)13-17/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;4-7,12-13H,8-11H2,1-3H3,(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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid has a molecular weight of 1403.70 g/mol, XLogP of 14.44, 13 rotatable bonds, 4 hydrogen bond donors, and 18 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;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 158867265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).