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

IUPACmethyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(C#N)cc1OC
InChIInChI=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)
InChIKeyQCKYPLQWKBSZFE-UHFFFAOYSA-N
MW608.69 g/mol
LogP5.49
Rot. Bonds9

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 Namemethyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID167111107
Molecular FormulaC36H36N2O7
Molecular Weight608.69 g/mol
Exact Mass608.25
IUPAC Namemethyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NC(=O)c1cc(OC2CCC(C(=O)OCc3cccc4ccccc34)CC2)c(C#N)cc1OC
InChIInChI=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)
InChIKeyQCKYPLQWKBSZFE-UHFFFAOYSA-N
XLogP5.49
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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).