dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C35H45FN4O6 — CID 10304802

About dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10304802) has the molecular formula C35H45FN4O6 and a molecular weight of 636.77 g/mol. Its IUPAC name is dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10304802
• Molecular Formula: C35H45FN4O6
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.33
• IUPAC Name: dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(Nc2c(NCCCN3CCC(C4CCCCC4)CC3)c(=O)c2=O)c1
• InChI: InChI=1S/C35H45FN4O6/c1-20-27(34(43)45-3)29(28(21(2)38-20)35(44)46-4)24-11-12-25(36)26(19-24)39-31-30(32(41)33(31)42)37-15-8-16-40-17-13-23(14-18-40)22-9-6-5-7-10-22/h11-12,19,22-23,29,37-39H,5-10,13-18H2,1-4H3
• InChIKey: SJDRUMDOTJAWJE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10304802) is dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(Nc2c(NCCCN3CCC(C4CCCCC4)CC3)c(=O)c2=O)c1.

What is the InChIKey of dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is SJDRUMDOTJAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O6/c1-20-27(34(43)45-3)29(28(21(2)38-20)35(44)46-4)24-11-12-25(36)26(19-24)39-31-30(32(41)33(31)42)37-15-8-16-40-17-13-23(14-18-40)22-9-6-5-7-10-22/h11-12,19,22-23,29,37-39H,5-10,13-18H2,1-4H3.

What are the key properties of dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 636.77 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperidin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).