4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide

C24H32N4O3 — CID 46261684

About 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide

4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 46261684) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide
• PubChem CID: 46261684
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide
• SMILES: Cc1cccnc1NC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1
• InChI: InChI=1S/C24H32N4O3/c1-15-9-12-28(13-10-15)20-19(21(29)22(20)30)26-14-17-5-7-18(8-6-17)24(31)27-23-16(2)4-3-11-25-23/h3-4,11,15,17-18,26H,5-10,12-14H2,1-2H3,(H,25,27,31)
• InChIKey: KQFXZPXCCCEQPZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide (CID 46261684) is 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide is Cc1cccnc1NC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1.

What is the InChIKey of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide?

The InChIKey is KQFXZPXCCCEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-15-9-12-28(13-10-15)20-19(21(29)22(20)30)26-14-17-5-7-18(8-6-17)24(31)27-23-16(2)4-3-11-25-23/h3-4,11,15,17-18,26H,5-10,12-14H2,1-2H3,(H,25,27,31).

What are the key properties of 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide?

4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 46261684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).