ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate

C32H40N2O4 — CID 91598264

About ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate

ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate (PubChem CID 91598264) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate
• PubChem CID: 91598264
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc2nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
• InChI: InChI=1S/C32H40N2O4/c1-9-37-28(35)17-13-22-12-16-26-24(18-22)29(23-14-10-21(2)11-15-23)25(27(34-26)19-31(3,4)5)20-33-30(36)38-32(6,7)8/h10-18H,9,19-20H2,1-8H3,(H,33,36)
• InChIKey: GOVOJZYOIUXKLX-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate?

The IUPAC name of ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate (CID 91598264) is ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate?

The canonical SMILES for ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1.

What is the InChIKey of ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate?

The InChIKey is GOVOJZYOIUXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-9-37-28(35)17-13-22-12-16-26-24(18-22)29(23-14-10-21(2)11-15-23)25(27(34-26)19-31(3,4)5)20-33-30(36)38-32(6,7)8/h10-18H,9,19-20H2,1-8H3,(H,33,36).

What are the key properties of ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate?

ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 91598264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).