2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C34H35N7O5 — CID 53378357

About 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 53378357) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
• PubChem CID: 53378357
• Molecular Formula: C34H35N7O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.27
• IUPAC Name: 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
• SMILES: Cn1c2ccccc2n2c3nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
• InChI: InChI=1S/C34H35N7O5/c1-37-24-6-2-3-7-25(24)41-31-23(30(42)29(33(37)41)32(43)35-12-15-38-13-4-5-14-38)9-11-28(36-31)39-16-18-40(19-17-39)34(44)22-8-10-26-27(20-22)46-21-45-26/h2-3,6-11,20H,4-5,12-19,21H2,1H3,(H,35,43)
• InChIKey: TZDYPNQOAMBGIR-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 53378357) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cn1c2ccccc2n2c3nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12.

What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The InChIKey is TZDYPNQOAMBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-37-24-6-2-3-7-25(24)41-31-23(30(42)29(33(37)41)32(43)35-12-15-38-13-4-5-14-38)9-11-28(36-31)39-16-18-40(19-17-39)34(44)22-8-10-26-27(20-22)46-21-45-26/h2-3,6-11,20H,4-5,12-19,21H2,1H3,(H,35,43).

What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 53378357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).