N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide

C31H43N5O6 — CID 172605009

About N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide

N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide (PubChem CID 172605009) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide
• PubChem CID: 172605009
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide
• SMILES: COc1ccc(C(=O)N2CCC(C(=O)N3CCC(CNC(=O)C4CCCCC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C31H43N5O6/c1-42-26-8-7-24(19-25(26)36-18-13-27(37)33-31(36)41)30(40)35-16-11-23(12-17-35)29(39)34-14-9-21(10-15-34)20-32-28(38)22-5-3-2-4-6-22/h7-8,19,21-23H,2-6,9-18,20H2,1H3,(H,32,38)(H,33,37,41)
• InChIKey: ISRIIHUVZDGEDA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide (CID 172605009) is N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide is COc1ccc(C(=O)N2CCC(C(=O)N3CCC(CNC(=O)C4CCCCC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide?

The InChIKey is ISRIIHUVZDGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-42-26-8-7-24(19-25(26)36-18-13-27(37)33-31(36)41)30(40)35-16-11-23(12-17-35)29(39)34-14-9-21(10-15-34)20-32-28(38)22-5-3-2-4-6-22/h7-8,19,21-23H,2-6,9-18,20H2,1H3,(H,32,38)(H,33,37,41).

What are the key properties of N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide?

N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide has a molecular weight of 581.71 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 172605009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).