N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide

C34H32N4O4S — CID 10886468

About N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide

N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide (PubChem CID 10886468) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide
• PubChem CID: 10886468
• Molecular Formula: C34H32N4O4S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cscc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
• InChI: InChI=1S/C34H32N4O4S/c1-41-31-16-23-12-14-38(19-26(23)17-32(31)42-2)13-11-22-7-9-27(10-8-22)36-34(40)28-20-43-21-30(28)37-33(39)25-15-24-5-3-4-6-29(24)35-18-25/h3-10,15-18,20-21H,11-14,19H2,1-2H3,(H,36,40)(H,37,39)
• InChIKey: RFNMXZZXYNLMHT-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide?

The IUPAC name of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide (CID 10886468) is N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide.

What is the SMILES notation for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide?

The canonical SMILES for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cscc3NC(=O)c3cnc4ccccc4c3)cc1)CC2.

What is the InChIKey of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide?

The InChIKey is RFNMXZZXYNLMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-41-31-16-23-12-14-38(19-26(23)17-32(31)42-2)13-11-22-7-9-27(10-8-22)36-34(40)28-20-43-21-30(28)37-33(39)25-15-24-5-3-4-6-29(24)35-18-25/h3-10,15-18,20-21H,11-14,19H2,1-2H3,(H,36,40)(H,37,39).

What are the key properties of N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide?

N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]thiophen-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 10886468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).