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

C34H45N5O6 — CID 12043288

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

dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 12043288) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 12043288
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2c(NCCCN3CCN(C4CCCCC4)CC3)c(=O)c2=O)c1
• InChI: InChI=1S/C34H45N5O6/c1-21-26(33(42)44-3)28(27(22(2)36-21)34(43)45-4)23-10-8-11-24(20-23)37-30-29(31(40)32(30)41)35-14-9-15-38-16-18-39(19-17-38)25-12-6-5-7-13-25/h8,10-11,20,25,28,35-37H,5-7,9,12-19H2,1-4H3
• InChIKey: VQGNDEIMLJVCAE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 12043288) is dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Nc2c(NCCCN3CCN(C4CCCCC4)CC3)c(=O)c2=O)c1.

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

The InChIKey is VQGNDEIMLJVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-21-26(33(42)44-3)28(27(22(2)36-21)34(43)45-4)23-10-8-11-24(20-23)37-30-29(31(40)32(30)41)35-14-9-15-38-16-18-39(19-17-38)25-12-6-5-7-13-25/h8,10-11,20,25,28,35-37H,5-7,9,12-19H2,1-4H3.

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

dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 619.76 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 12043288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).