7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C36H39N3O3 — CID 155329434

About 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155329434) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 155329434
• Molecular Formula: C36H39N3O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.30
• IUPAC Name: 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OCCc1ccc3c(c1)CCC3)C(c1ccc(C)cc1C)N(C(=O)NCc1ccncc1)CC2
• InChI: InChI=1S/C36H39N3O3/c1-24-7-10-31(25(2)19-24)35-32-22-34(42-18-14-26-8-9-28-5-4-6-29(28)20-26)33(41-3)21-30(32)13-17-39(35)36(40)38-23-27-11-15-37-16-12-27/h7-12,15-16,19-22,35H,4-6,13-14,17-18,23H2,1-3H3,(H,38,40)
• InChIKey: JWHXIJCXCHJQOH-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155329434) is 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OCCc1ccc3c(c1)CCC3)C(c1ccc(C)cc1C)N(C(=O)NCc1ccncc1)CC2.

What is the InChIKey of 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is JWHXIJCXCHJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-24-7-10-31(25(2)19-24)35-32-22-34(42-18-14-26-8-9-28-5-4-6-29(28)20-26)33(41-3)21-30(32)13-17-39(35)36(40)38-23-27-11-15-37-16-12-27/h7-12,15-16,19-22,35H,4-6,13-14,17-18,23H2,1-3H3,(H,38,40).

What are the key properties of 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).