N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide

C29H43N5O5 — CID 88876292

About N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide

N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide (PubChem CID 88876292) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 g/mol. Its IUPAC name is N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
• PubChem CID: 88876292
• Molecular Formula: C29H43N5O5
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
• SMILES: CN(c1ccncc1)c1c(NCCCCCCC(=O)N(OCCN2CCOCC2)C2CCCCC2)c(=O)c1=O
• InChI: InChI=1S/C29H43N5O5/c1-32(23-12-15-30-16-13-23)27-26(28(36)29(27)37)31-14-8-3-2-7-11-25(35)34(24-9-5-4-6-10-24)39-22-19-33-17-20-38-21-18-33/h12-13,15-16,24,31H,2-11,14,17-22H2,1H3
• InChIKey: OKIMQAKQYBXZSP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?

The IUPAC name of N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide (CID 88876292) is N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide.

What is the SMILES notation for N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?

The canonical SMILES for N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide is CN(c1ccncc1)c1c(NCCCCCCC(=O)N(OCCN2CCOCC2)C2CCCCC2)c(=O)c1=O.

What is the InChIKey of N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?

The InChIKey is OKIMQAKQYBXZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-32(23-12-15-30-16-13-23)27-26(28(36)29(27)37)31-14-8-3-2-7-11-25(35)34(24-9-5-4-6-10-24)39-22-19-33-17-20-38-21-18-33/h12-13,15-16,24,31H,2-11,14,17-22H2,1H3.

What are the key properties of N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide?

N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide has a molecular weight of 541.69 g/mol, XLogP of 3.23, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide is sourced from PubChem (CID 88876292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).