2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide

C29H37N3O3 — CID 92772039

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide (PubChem CID 92772039) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide
• PubChem CID: 92772039
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide
• SMILES: CCCC[C@@H](CC)CNC(=O)c1cc(N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc12
• InChI: InChI=1S/C29H37N3O3/c1-5-7-10-20(6-2)18-30-29(33)24-17-28(31-25-12-9-8-11-23(24)25)32-14-13-21-15-26(34-3)27(35-4)16-22(21)19-32/h8-9,11-12,15-17,20H,5-7,10,13-14,18-19H2,1-4H3,(H,30,33)/t20-/m1/s1
• InChIKey: RCIMCEPSAJFGCI-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide (CID 92772039) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide.

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

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide is CCCC[C@@H](CC)CNC(=O)c1cc(N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc12.

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

The InChIKey is RCIMCEPSAJFGCI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-7-10-20(6-2)18-30-29(33)24-17-28(31-25-12-9-8-11-23(24)25)32-14-13-21-15-26(34-3)27(35-4)16-22(21)19-32/h8-9,11-12,15-17,20H,5-7,10,13-14,18-19H2,1-4H3,(H,30,33)/t20-/m1/s1.

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-ethylhexyl]quinoline-4-carboxamide is sourced from PubChem (CID 92772039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).