N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide

C31H34N4O6 — CID 4664541

About N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide

N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide (PubChem CID 4664541) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide
• PubChem CID: 4664541
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide
• SMILES: CCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1)C(=O)c1ccco1
• InChI: InChI=1S/C31H34N4O6/c1-2-11-35(30(36)27-6-4-17-38-27)20-24-5-3-12-34(24)21-25-8-10-28(41-25)31(37)33-15-13-32(14-16-33)19-23-7-9-26-29(18-23)40-22-39-26/h3-10,12,17-18H,2,11,13-16,19-22H2,1H3
• InChIKey: XNUJIPVVFBIWPT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 93.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide?

The IUPAC name of N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide (CID 4664541) is N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide.

What is the SMILES notation for N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide?

The canonical SMILES for N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1)C(=O)c1ccco1.

What is the InChIKey of N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide?

The InChIKey is XNUJIPVVFBIWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-2-11-35(30(36)27-6-4-17-38-27)20-24-5-3-12-34(24)21-25-8-10-28(41-25)31(37)33-15-13-32(14-16-33)19-23-7-9-26-29(18-23)40-22-39-26/h3-10,12,17-18H,2,11,13-16,19-22H2,1H3.

What are the key properties of N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide?

N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 4664541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).