2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane

C100H114N12O10S3 — CID 159680644

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C34H37N3O3S.C28H28N4OS.C22H27N3O4.C15H18N2O2S.CH4/c1-34(2,3)40-33(39)36-27-13-11-24(31-8-7-17-41-31)18-25(27)20-30(38)28-19-23-12-14-29(37-15-5-4-6-16-37)32(22-9-10-22)26(23)21-35-28;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;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;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h7-8,11-14,17-19,21-22H,4-6,9-10,15-16,20H2,1-3H3,(H,36,39);1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);4-9H,16H2,1-3H3,(H,17,18);1H4
InChIKeyMVDYVVIYPKCRCI-UHFFFAOYSA-N
MW1740.29 g/mol
LogP22.71
Rot. Bonds18

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane (PubChem CID 159680644) has the molecular formula C100H114N12O10S3 and a molecular weight of 1740.29 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane
PubChem CID159680644
Molecular FormulaC100H114N12O10S3
Molecular Weight1740.29 g/mol
Exact Mass1738.79
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C34H37N3O3S.C28H28N4OS.C22H27N3O4.C15H18N2O2S.CH4/c1-34(2,3)40-33(39)36-27-13-11-24(31-8-7-17-41-31)18-25(27)20-30(38)28-19-23-12-14-29(37-15-5-4-6-16-37)32(22-9-10-22)26(23)21-35-28;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;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;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h7-8,11-14,17-19,21-22H,4-6,9-10,15-16,20H2,1-3H3,(H,36,39);1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);4-9H,16H2,1-3H3,(H,17,18);1H4
InChIKeyMVDYVVIYPKCRCI-UHFFFAOYSA-N
XLogP22.71
TPSA290.10 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001740.29
LogP ≤ 522.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane with MolForge

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Related Compounds

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinoxalin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinoxalin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylate
CID 157237155
bis(tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate);5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158485016
N-(2-amino-5-thiophen-2-ylphenyl)-5-piperazin-1-ylpyridine-2-carboxamide;tert-butyl 4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 158554874
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
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid
CID 158675832
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
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
2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
CID 158897046
2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-(3-phenylphenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
CID 159335018
2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 159440434
2-(2-Amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
CID 159597519
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
CID 160778166

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane (CID 159680644) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCCCC3)c(C3CC3)c2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane?
The InChIKey is MVDYVVIYPKCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3S.C28H28N4OS.C22H27N3O4.C15H18N2O2S.CH4/c1-34(2,3)40-33(39)36-27-13-11-24(31-8-7-17-41-31)18-25(27)20-30(38)28-19-23-12-14-29(37-15-5-4-6-16-37)32(22-9-10-22)26(23)21-35-28;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;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;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h7-8,11-14,17-19,21-22H,4-6,9-10,15-16,20H2,1-3H3,(H,36,39);1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);4-9H,16H2,1-3H3,(H,17,18);1H4.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane has a molecular weight of 1740.29 g/mol, XLogP of 22.71, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;methane is sourced from PubChem (CID 159680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).