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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

C99H118N14O12 — CID 161090180

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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C24H31N3O4.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;1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;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;8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyUHBJVZAMYXNUOS-UHFFFAOYSA-N
MW1696.12 g/mol
LogP16.92
Rot. Bonds17

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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (PubChem CID 161090180) has the molecular formula C99H118N14O12 and a molecular weight of 1696.12 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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.

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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
PubChem CID161090180
Molecular FormulaC99H118N14O12
Molecular Weight1696.12 g/mol
Exact Mass1694.91
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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H34N4O3.C24H26N4O.C24H31N3O4.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;1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;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;8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyUHBJVZAMYXNUOS-UHFFFAOYSA-N
XLogP16.92
TPSA314.95 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.12
LogP ≤ 516.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate 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
methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate;methyl (2S)-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate
CID 158351785
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
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
methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
CID 160319194
4-amino-6-cyclopropyl-N-[(1-hydroxycyclopropyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;4-amino-6-cyclopropyl-N-(2-oxobutyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4-amino-6-cyclopropyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 160691519
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
N-[3-[(4aR,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[(4aS,6S)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-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][1,5]naphthyridin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;bis(N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide)
CID 161937047
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
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] isoquinoline-3-carboxylate
CID 70090850
Ethyl 7-(4-(tert-butoxycarbonyl)piperazin-1-yl)-8-cyclopropyl-isoquinoline-3-carboxylate
CID 86731463

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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (CID 161090180) 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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.
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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate 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.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The InChIKey is UHBJVZAMYXNUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C24H26N4O.C24H31N3O4.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;1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;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;8-9,14-16H,5-7,10-13H2,1-4H3;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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate has a molecular weight of 1696.12 g/mol, XLogP of 16.92, 17 rotatable bonds, 4 hydrogen bond donors, and 22 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;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 161090180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).