tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate

C95H103Br2N11O16S — CID 160913198

About tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate (PubChem CID 160913198) has the molecular formula C95H103Br2N11O16S and a molecular weight of 1846.80 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
• PubChem CID: 160913198
• Molecular Formula: C95H103Br2N11O16S
• Molecular Weight: 1846.80 g/mol
• Exact Mass: 1843.57
• IUPAC Name: tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)cc2cn1.O=C(O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
• InChI: InChI=1S/C19H22N2O3.C17H18N2O3.C16H17BrN2O3.C16H18N2O3.C15H18N2O2S.C12H10BrNO2/c1-2-24-19(22)16-11-14-5-6-17(21-7-9-23-10-8-21)18(13-3-4-13)15(14)12-20-16;20-17(21)14-9-12-3-4-15(19-5-7-22-8-6-19)16(11-1-2-11)13(12)10-18-14;1-2-22-16(20)13-9-11-3-4-14(15(17)12(11)10-18-13)19-5-7-21-8-6-19;1-2-21-16(19)15-10-12-3-4-14(9-13(12)11-17-15)18-5-7-20-8-6-18;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11H,1-2,5-8H2,(H,20,21);3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;4-9H,16H2,1-3H3,(H,17,18);3-7H,2H2,1H3
• InChIKey: SRBHAWUHPAEPQE-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 321.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.80
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?

The IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate (CID 160913198) is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate.

What is the SMILES notation for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?

The canonical SMILES for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)cc2cn1.O=C(O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.

What is the InChIKey of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?

The InChIKey is SRBHAWUHPAEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C17H18N2O3.C16H17BrN2O3.C16H18N2O3.C15H18N2O2S.C12H10BrNO2/c1-2-24-19(22)16-11-14-5-6-17(21-7-9-23-10-8-21)18(13-3-4-13)15(14)12-20-16;20-17(21)14-9-12-3-4-15(19-5-7-22-8-6-19)16(11-1-2-11)13(12)10-18-14;1-2-22-16(20)13-9-11-3-4-14(15(17)12(11)10-18-13)19-5-7-21-8-6-19;1-2-21-16(19)15-10-12-3-4-14(9-13(12)11-17-15)18-5-7-20-8-6-18;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11H,1-2,5-8H2,(H,20,21);3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;4-9H,16H2,1-3H3,(H,17,18);3-7H,2H2,1H3.

What are the key properties of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate has a molecular weight of 1846.80 g/mol, XLogP of 18.55, 17 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 160913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).