N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

C24H30N4O3 — CID 87040971

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (PubChem CID 87040971) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
• PubChem CID: 87040971
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(N3CCC(C)=N3)cc1)CC2
• InChI: InChI=1S/C24H30N4O3/c1-17-8-12-28(26-17)21-6-4-18(5-7-21)24(29)25-10-13-27-11-9-19-14-22(30-2)23(31-3)15-20(19)16-27/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,29)
• InChIKey: ZGMIOFPUISFKCW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?

The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (CID 87040971) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?

The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(N3CCC(C)=N3)cc1)CC2.

What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?

The InChIKey is ZGMIOFPUISFKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-8-12-28(26-17)21-6-4-18(5-7-21)24(29)25-10-13-27-11-9-19-14-22(30-2)23(31-3)15-20(19)16-27/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,29).

What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is sourced from PubChem (CID 87040971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).