2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

C95H103N13O10 — CID 158736077

IUPAC2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)ccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C32H34N4O3.C27H26N4O.C19H23N3O4.C17H20N2O2/c1-32(2,3)39-31(38)36-15-13-35(14-16-36)27-11-9-24-19-29(34-21-26(24)18-27)30(37)20-25-17-23(10-12-28(25)33)22-7-5-4-6-8-22;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12/h4-12,17-19,21H,13-16,20,33H2,1-3H3;1-9,14-16,18,29H,10-13,17,28H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-11H,18H2,1-3H3,(H,19,20)
InChIKeyILRRJZDHWPRDQU-UHFFFAOYSA-N
MW1586.95 g/mol
LogP17.56
Rot. Bonds14

About 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 158736077) has the molecular formula C95H103N13O10 and a molecular weight of 1586.95 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
PubChem CID158736077
Molecular FormulaC95H103N13O10
Molecular Weight1586.95 g/mol
Exact Mass1585.80
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)ccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C32H34N4O3.C27H26N4O.C19H23N3O4.C17H20N2O2/c1-32(2,3)39-31(38)36-15-13-35(14-16-36)27-11-9-24-19-29(34-21-26(24)18-27)30(37)20-25-17-23(10-12-28(25)33)22-7-5-4-6-8-22;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12/h4-12,17-19,21H,13-16,20,33H2,1-3H3;1-9,14-16,18,29H,10-13,17,28H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-11H,18H2,1-3H3,(H,19,20)
InChIKeyILRRJZDHWPRDQU-UHFFFAOYSA-N
XLogP17.56
TPSA307.33 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.95
LogP ≤ 517.56
H-Bond Donors ≤ 56
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-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate;4-methyl-6-(1-methylcyclopropyl)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157275795
N-[3-[(4aR,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[(4aS,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 157840352
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,4,5,6,7,8-hexamethyl-3-(2,3,4,5-tetramethylphenyl)isoquinoline;3,4,5,6,7,8-hexamethyl-1-(2,3,4,5-tetramethylphenyl)isoquinoline;3,4,5,6,7,8-hexamethyl-2-(2,3,4,5-tetramethylphenyl)quinoline;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;N-methylquinolin-8-amine;pyridine-2-carboxylic acid;quinolin-8-ol;2,3,4,5-tetramethyl-6-(2,3,4,5-tetramethylphenyl)pyridine
CID 158749816
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
6-acetyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159603872
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
6-(2,2-difluorocyclopropyl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 6-ethenyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 160238474
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-(4-methylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[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;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 161178235
ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-isocyano-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-isocyano-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;pyridin-2-ylmethanamine
CID 161586400
3-[3-(3,5-Difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid
CID 171535212
Vanadium phenanthrolinate
CID 129794847
1,10-Phenanthrolinium-6-carboxypyridine-2-carboxylate-1,10-phenanthroline-pyridine-2,6-dicarboxylic acid-ethanol-water (1/1/1/1/1/1)
CID 139068399

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (CID 158736077) is 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)ccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is ILRRJZDHWPRDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3.C27H26N4O.C19H23N3O4.C17H20N2O2/c1-32(2,3)39-31(38)36-15-13-35(14-16-36)27-11-9-24-19-29(34-21-26(24)18-27)30(37)20-25-17-23(10-12-28(25)33)22-7-5-4-6-8-22;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12/h4-12,17-19,21H,13-16,20,33H2,1-3H3;1-9,14-16,18,29H,10-13,17,28H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-11H,18H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 1586.95 g/mol, XLogP of 17.56, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 158736077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).