2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C79H71N11O9S3 — CID 87374249

About 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87374249) has the molecular formula C79H71N11O9S3 and a molecular weight of 1414.71 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87374249
• Molecular Formula: C79H71N11O9S3
• Molecular Weight: 1414.71 g/mol
• Exact Mass: 1413.46
• IUPAC Name: 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-c3cccnc3)cc2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3nccnc3c2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccn3)c2)C1c1cccs1
• InChI: InChI=1S/C28H25N3O3S.C26H24N4O3S.C25H22N4O3S/c1-34-16-15-31-26(24-9-5-17-35-24)25(22-7-2-3-8-23(22)28(31)33)27(32)30-21-12-10-19(11-13-21)20-6-4-14-29-18-20;1-33-15-14-29-24(22-11-5-16-34-22)23(20-9-2-3-10-21(20)26(29)32)25(31)28-18-7-4-8-19(17-18)30-13-6-12-27-30;1-32-13-12-29-23(21-7-4-14-33-21)22(17-5-2-3-6-18(17)25(29)31)24(30)28-16-8-9-19-20(15-16)27-11-10-26-19/h2-14,17-18,25-26H,15-16H2,1H3,(H,30,32);2-13,16-17,23-24H,14-15H2,1H3,(H,28,31);2-11,14-15,22-23H,12-13H2,1H3,(H,28,30)
• InChIKey: CDGHKQGOXSTKIO-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 232.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.71
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 87374249) is 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-c3cccnc3)cc2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3nccnc3c2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(-n3cccn3)c2)C1c1cccs1.

What is the InChIKey of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is CDGHKQGOXSTKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S.C26H24N4O3S.C25H22N4O3S/c1-34-16-15-31-26(24-9-5-17-35-24)25(22-7-2-3-8-23(22)28(31)33)27(32)30-21-12-10-19(11-13-21)20-6-4-14-29-18-20;1-33-15-14-29-24(22-11-5-16-34-22)23(20-9-2-3-10-21(20)26(29)32)25(31)28-18-7-4-8-19(17-18)30-13-6-12-27-30;1-32-13-12-29-23(21-7-4-14-33-21)22(17-5-2-3-6-18(17)25(29)31)24(30)28-16-8-9-19-20(15-16)27-11-10-26-19/h2-14,17-18,25-26H,15-16H2,1H3,(H,30,32);2-13,16-17,23-24H,14-15H2,1H3,(H,28,31);2-11,14-15,22-23H,12-13H2,1H3,(H,28,30).

What are the key properties of 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 1414.71 g/mol, XLogP of 14.13, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyl)-1-oxo-N-(3-pyrazol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(4-pyridin-3-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-quinoxalin-6-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87374249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).