N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C30H28N6O7 — CID 155301675

About N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 155301675) has the molecular formula C30H28N6O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 155301675
• Molecular Formula: C30H28N6O7
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(n1nnc(-c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)n1)CC2
• InChI: InChI=1S/C30H28N6O7/c1-39-24-11-17-9-10-35(16-18(17)12-25(24)40-2)36-33-29(32-34-36)20-13-26(41-3)27(42-4)14-21(20)31-30(38)28-15-22(37)19-7-5-6-8-23(19)43-28/h5-8,11-15H,9-10,16H2,1-4H3,(H,31,38)
• InChIKey: DJJFYZPRYGTGQW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 143.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 155301675) is N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc2c(cc1OC)CN(n1nnc(-c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)n1)CC2.

What is the InChIKey of N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is DJJFYZPRYGTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O7/c1-39-24-11-17-9-10-35(16-18(17)12-25(24)40-2)36-33-29(32-34-36)20-13-26(41-3)27(42-4)14-21(20)31-30(38)28-15-22(37)19-7-5-6-8-23(19)43-28/h5-8,11-15H,9-10,16H2,1-4H3,(H,31,38).

What are the key properties of N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 584.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 155301675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).