1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide

C26H30N4O5 — CID 47092000

About 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide

1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 47092000) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 47092000
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(CCc2ccc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1
• InChI: InChI=1S/C26H30N4O5/c27-25(32)18-8-11-29(12-9-18)10-7-17-1-3-20(4-2-17)28-26(33)19-13-24(31)30(15-19)21-5-6-22-23(14-21)35-16-34-22/h1-6,14,18-19H,7-13,15-16H2,(H2,27,32)(H,28,33)
• InChIKey: ZUAZSWDNBIKLRW-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 47092000) is 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCc2ccc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1.

What is the InChIKey of 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The InChIKey is ZUAZSWDNBIKLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c27-25(32)18-8-11-29(12-9-18)10-7-17-1-3-20(4-2-17)28-26(33)19-13-24(31)30(15-19)21-5-6-22-23(14-21)35-16-34-22/h1-6,14,18-19H,7-13,15-16H2,(H2,27,32)(H,28,33).

What are the key properties of 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide?

1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 47092000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).