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

C93H98N10O11S3 — CID 158675832

About 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

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 (PubChem CID 158675832) has the molecular formula C93H98N10O11S3 and a molecular weight of 1628.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158675832
• Molecular Formula: C93H98N10O11S3
• Molecular Weight: 1628.07 g/mol
• Exact Mass: 1626.66
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.O=C(O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
• InChI: InChI=1S/C33H35N3O4S.C28H27N3O2S.C17H18N2O3.C15H18N2O2S/c1-33(2,3)40-32(38)35-26-10-8-23(30-5-4-16-41-30)17-24(26)19-29(37)27-18-22-9-11-28(36-12-14-39-15-13-36)31(21-6-7-21)25(22)20-34-27;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24;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;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h4-5,8-11,16-18,20-21H,6-7,12-15,19H2,1-3H3,(H,35,38);1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2;3-4,9-11H,1-2,5-8H2,(H,20,21);4-9H,16H2,1-3H3,(H,17,18)
• InChIKey: IEMUZGGXAOXBCZ-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 276.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.07
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.O=C(O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.

What is the InChIKey of 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?

The InChIKey is IEMUZGGXAOXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S.C28H27N3O2S.C17H18N2O3.C15H18N2O2S/c1-33(2,3)40-32(38)35-26-10-8-23(30-5-4-16-41-30)17-24(26)19-29(37)27-18-22-9-11-28(36-12-14-39-15-13-36)31(21-6-7-21)25(22)20-34-27;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24;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;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h4-5,8-11,16-18,20-21H,6-7,12-15,19H2,1-3H3,(H,35,38);1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2;3-4,9-11H,1-2,5-8H2,(H,20,21);4-9H,16H2,1-3H3,(H,17,18).

What are the key properties of 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?

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 has a molecular weight of 1628.07 g/mol, XLogP of 20.13, 18 rotatable bonds, 5 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-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 is sourced from PubChem (CID 158675832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).