2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

C75H87N11O8 — CID 158722593

IUPAC2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C22H27N3O4/c1-29(2,3)36-28(35)33-14-12-32(13-15-33)25-11-10-20-16-24(31-18-22(20)27(25)19-8-9-19)26(34)17-21-6-4-5-7-23(21)30;25-20-4-2-1-3-18(20)14-23(29)21-13-17-7-8-22(28-11-9-26-10-12-28)24(16-5-6-16)19(17)15-27-21;1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h4-7,10-11,16,18-19H,8-9,12-15,17,30H2,1-3H3;1-4,7-8,13,15-16,26H,5-6,9-12,14,25H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyIKCHKUPCJYXJTC-UHFFFAOYSA-N
MW1270.59 g/mol
LogP12.57
Rot. Bonds13

About 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 158722593) has the molecular formula C75H87N11O8 and a molecular weight of 1270.59 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
PubChem CID158722593
Molecular FormulaC75H87N11O8
Molecular Weight1270.59 g/mol
Exact Mass1269.67
IUPAC Name2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C22H27N3O4/c1-29(2,3)36-28(35)33-14-12-32(13-15-33)25-11-10-20-16-24(31-18-22(20)27(25)19-8-9-19)26(34)17-21-6-4-5-7-23(21)30;25-20-4-2-1-3-18(20)14-23(29)21-13-17-7-8-22(28-11-9-26-10-12-28)24(16-5-6-16)19(17)15-27-21;1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h4-7,10-11,16,18-19H,8-9,12-15,17,30H2,1-3H3;1-4,7-8,13,15-16,26H,5-6,9-12,14,25H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyIKCHKUPCJYXJTC-UHFFFAOYSA-N
XLogP12.57
TPSA242.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.59
LogP ≤ 512.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-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
6-cyclopropyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 158227029
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-[(4-bromo-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;N-[(4-cyano-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 160847270
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
potassium;6-cyclopropyl-N-(6-methoxy-2-oxohexyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-N-(5-methoxy-2-oxopentyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-N-(2-oxobutyl)-8-(trifluoromethyl)quinoline-2-carboxamide;2-[[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carbonyl]amino]acetic acid;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;methanamine;methyl 2-aminoacetate;methyl 2-[[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carbonyl]amino]acetate;hydroxide
CID 162141506
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
7-(4-(Tert-butoxycarbonyl)piperazin-1-yl)-8-cyclopropylisoquinoline-3-carboxylic acid
CID 86731464

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (CID 158722593) is 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is IKCHKUPCJYXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C24H26N4O.C22H27N3O4/c1-29(2,3)36-28(35)33-14-12-32(13-15-33)25-11-10-20-16-24(31-18-22(20)27(25)19-8-9-19)26(34)17-21-6-4-5-7-23(21)30;25-20-4-2-1-3-18(20)14-23(29)21-13-17-7-8-22(28-11-9-26-10-12-28)24(16-5-6-16)19(17)15-27-21;1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h4-7,10-11,16,18-19H,8-9,12-15,17,30H2,1-3H3;1-4,7-8,13,15-16,26H,5-6,9-12,14,25H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27).
What are the key properties of 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 1270.59 g/mol, XLogP of 12.57, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 158722593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).