2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

C27H26N4O3 — CID 46090825

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide (PubChem CID 46090825) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• PubChem CID: 46090825
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(c1cc(C(=O)NCc3ccccn3)c3ccccc3n1)CC2
• InChI: InChI=1S/C27H26N4O3/c1-33-24-13-18-10-12-31(17-19(18)14-25(24)34-2)26-15-22(21-8-3-4-9-23(21)30-26)27(32)29-16-20-7-5-6-11-28-20/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,29,32)
• InChIKey: NELSOBBZGWGOTA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide (CID 46090825) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide.

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

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide is COc1cc2c(cc1OC)CN(c1cc(C(=O)NCc3ccccn3)c3ccccc3n1)CC2.

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

The InChIKey is NELSOBBZGWGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-24-13-18-10-12-31(17-19(18)14-25(24)34-2)26-15-22(21-8-3-4-9-23(21)30-26)27(32)29-16-20-7-5-6-11-28-20/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,29,32).

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 46090825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).