N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C25H31N3O5 — CID 5309535

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 5309535) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 5309535
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1
• InChI: InChI=1S/C25H31N3O5/c29-23-21(22(24(23)30)28-10-2-1-3-11-28)26-13-16-4-7-18(8-5-16)25(31)27-14-17-6-9-19-20(12-17)33-15-32-19/h6,9,12,16,18,26H,1-5,7-8,10-11,13-15H2,(H,27,31)
• InChIKey: IXORJKPTEODLHJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 5309535) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The InChIKey is IXORJKPTEODLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c29-23-21(22(24(23)30)28-10-2-1-3-11-28)26-13-16-4-7-18(8-5-16)25(31)27-14-17-6-9-19-20(12-17)33-15-32-19/h6,9,12,16,18,26H,1-5,7-8,10-11,13-15H2,(H,27,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5309535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).