2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate

C100H111BrN12O10S2 — CID 163421500

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(CCCN(C)C)cc2cn1.CN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)O)ncc2c1
InChIInChI=1S/C30H34N4O3S.C26H27N3OS.C17H22N2O2.C15H18N2O2.C12H10BrNO2/c1-30(2,3)37-29(36)33-24-13-12-22(27-9-7-15-38-27)18-25(24)32-28(35)26-17-21-11-10-20(8-6-14-34(4)5)16-23(21)19-31-26;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;1-4-21-17(20)16-11-14-8-7-13(6-5-9-19(2)3)10-15(14)12-18-16;1-17(2)7-3-4-11-5-6-12-9-14(15(18)19)16-10-13(12)8-11;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h7,9-13,15-19H,6,8,14H2,1-5H3,(H,32,35)(H,33,36);4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;7-8,10-12H,4-6,9H2,1-3H3;5-6,8-10H,3-4,7H2,1-2H3,(H,18,19);3-7H,2H2,1H3
InChIKeyAIVKLLICILSTDT-UHFFFAOYSA-N
MW1785.10 g/mol
LogP21.03
Rot. Bonds29

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate

2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate (PubChem CID 163421500) has the molecular formula C100H111BrN12O10S2 and a molecular weight of 1785.10 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate
PubChem CID163421500
Molecular FormulaC100H111BrN12O10S2
Molecular Weight1785.10 g/mol
Exact Mass1782.72
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(CCCN(C)C)cc2cn1.CN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)O)ncc2c1
InChIInChI=1S/C30H34N4O3S.C26H27N3OS.C17H22N2O2.C15H18N2O2.C12H10BrNO2/c1-30(2,3)37-29(36)33-24-13-12-22(27-9-7-15-38-27)18-25(24)32-28(35)26-17-21-11-10-20(8-6-14-34(4)5)16-23(21)19-31-26;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;1-4-21-17(20)16-11-14-8-7-13(6-5-9-19(2)3)10-15(14)12-18-16;1-17(2)7-3-4-11-5-6-12-9-14(15(18)19)16-10-13(12)8-11;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h7,9-13,15-19H,6,8,14H2,1-5H3,(H,32,35)(H,33,36);4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;7-8,10-12H,4-6,9H2,1-3H3;5-6,8-10H,3-4,7H2,1-2H3,(H,18,19);3-7H,2H2,1H3
InChIKeyAIVKLLICILSTDT-UHFFFAOYSA-N
XLogP21.03
TPSA277.83 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.10
LogP ≤ 521.03
H-Bond Donors ≤ 54
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-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate (CID 163421500) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(CCCN(C)C)cc2cn1.CN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ncc2c1.CN(C)CCCc1ccc2cc(C(=O)O)ncc2c1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate?
The InChIKey is AIVKLLICILSTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S.C26H27N3OS.C17H22N2O2.C15H18N2O2.C12H10BrNO2/c1-30(2,3)37-29(36)33-24-13-12-22(27-9-7-15-38-27)18-25(24)32-28(35)26-17-21-11-10-20(8-6-14-34(4)5)16-23(21)19-31-26;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;1-4-21-17(20)16-11-14-8-7-13(6-5-9-19(2)3)10-15(14)12-18-16;1-17(2)7-3-4-11-5-6-12-9-14(15(18)19)16-10-13(12)8-11;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h7,9-13,15-19H,6,8,14H2,1-5H3,(H,32,35)(H,33,36);4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;7-8,10-12H,4-6,9H2,1-3H3;5-6,8-10H,3-4,7H2,1-2H3,(H,18,19);3-7H,2H2,1H3.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate has a molecular weight of 1785.10 g/mol, XLogP of 21.03, 29 rotatable bonds, 4 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-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;tert-butyl N-[2-[[7-[3-(dimethylamino)propyl]isoquinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[3-(dimethylamino)propyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 163421500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).