methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C36H36N2O7 — CID 167111107

About methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 167111107) has the molecular formula C36H36N2O7 and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 167111107
• Molecular Formula: C36H36N2O7
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.25
• IUPAC Name: methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: COC(=O)C1C2C=CC(C2)C1NC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(C#N)cc1OC
• InChI: InChI=1S/C36H36N2O7/c1-42-31-17-26(19-37)30(18-29(31)34(39)38-33-24-11-10-23(16-24)32(33)36(41)43-2)45-27-14-12-22(13-15-27)35(40)44-20-25-8-5-7-21-6-3-4-9-28(21)25/h3-11,17-18,22-24,27,32-33H,12-16,20H2,1-2H3,(H,38,39)
• InChIKey: QCKYPLQWKBSZFE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 123.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 167111107) is methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1NC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(C#N)cc1OC.

What is the InChIKey of methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is QCKYPLQWKBSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O7/c1-42-31-17-26(19-37)30(18-29(31)34(39)38-33-24-11-10-23(16-24)32(33)36(41)43-2)45-27-14-12-22(13-15-27)35(40)44-20-25-8-5-7-21-6-3-4-9-28(21)25/h3-11,17-18,22-24,27,32-33H,12-16,20H2,1-2H3,(H,38,39).

What are the key properties of methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 608.69 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 167111107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).