N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide

C31H36N4O6 — CID 70791003

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide (PubChem CID 70791003) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
• PubChem CID: 70791003
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
• SMILES: COc1cccc(CN(C(=O)c2ccco2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCCO4)C2)c1
• InChI: InChI=1S/C31H36N4O6/c1-38-25-5-2-4-22(16-25)20-35(31(37)28-6-3-13-39-28)24-18-26(30(36)33-11-9-32-10-12-33)34(21-24)19-23-7-8-27-29(17-23)41-15-14-40-27/h2-8,13,16-17,24,26,32H,9-12,14-15,18-21H2,1H3
• InChIKey: MSMLEDOEROILGU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 96.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide (CID 70791003) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide is COc1cccc(CN(C(=O)c2ccco2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCCO4)C2)c1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide?

The InChIKey is MSMLEDOEROILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-38-25-5-2-4-22(16-25)20-35(31(37)28-6-3-13-39-28)24-18-26(30(36)33-11-9-32-10-12-33)34(21-24)19-23-7-8-27-29(17-23)41-15-14-40-27/h2-8,13,16-17,24,26,32H,9-12,14-15,18-21H2,1H3.

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 70791003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).