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

C75H85F2N11O8 — CID 158628490

IUPAC2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1cc(F)ccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H33FN4O3.C24H25FN4O.C22H27N3O4/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31;25-18-5-3-17(20(26)13-18)12-23(30)21-11-16-4-6-22(29-9-7-27-8-10-29)24(15-1-2-15)19(16)14-28-21;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/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3;3-6,11,13-15,27H,1-2,7-10,12,26H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyHYWWGMVCEXSMGI-UHFFFAOYSA-N
MW1306.57 g/mol
LogP12.85
Rot. Bonds13

About 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 158628490) has the molecular formula C75H85F2N11O8 and a molecular weight of 1306.57 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 CID158628490
Molecular FormulaC75H85F2N11O8
Molecular Weight1306.57 g/mol
Exact Mass1305.66
IUPAC Name2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1cc(F)ccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C29H33FN4O3.C24H25FN4O.C22H27N3O4/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31;25-18-5-3-17(20(26)13-18)12-23(30)21-11-16-4-6-22(29-9-7-27-8-10-29)24(15-1-2-15)19(16)14-28-21;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/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3;3-6,11,13-15,27H,1-2,7-10,12,26H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyHYWWGMVCEXSMGI-UHFFFAOYSA-N
XLogP12.85
TPSA242.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.57
LogP ≤ 512.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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

3-[[6-Fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
CID 157042791
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-[(5-bromo-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;N-[(5-cyano-2-pyridinyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157697413
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
4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
CID 158730315
N-[(1-aminocyclopropyl)methyl]-6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxamide;tert-butyl 2-[1-[[[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carbonyl]amino]methyl]cyclopropyl]acetate;6-cyclopropyl-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-N-[(6-methyl-2-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-2-carboxamide
CID 158909205
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
methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate
CID 160737077

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 158628490) is 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.Nc1cc(F)ccc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 HYWWGMVCEXSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3.C24H25FN4O.C22H27N3O4/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31;25-18-5-3-17(20(26)13-18)12-23(30)21-11-16-4-6-22(29-9-7-27-8-10-29)24(15-1-2-15)19(16)14-28-21;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/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3;3-6,11,13-15,27H,1-2,7-10,12,26H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27).
What are the key properties of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 1306.57 g/mol, XLogP of 12.85, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)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 158628490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).