methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

C32H36N4O3 — CID 71681961

About methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (PubChem CID 71681961) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
• PubChem CID: 71681961
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)n1c3c(nc1n2C1CCCCCCC1)c1ccccc1c(=O)n3C1CCCCC1
• InChI: InChI=1S/C32H36N4O3/c1-39-31(38)21-18-19-26-27(20-21)36-29-28(33-32(36)34(26)22-12-6-3-2-4-7-13-22)24-16-10-11-17-25(24)30(37)35(29)23-14-8-5-9-15-23/h10-11,16-20,22-23H,2-9,12-15H2,1H3
• InChIKey: DPBBBRWPBJWVRM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 70.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The IUPAC name of methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (CID 71681961) is methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

What is the SMILES notation for methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The canonical SMILES for methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is COC(=O)c1ccc2c(c1)n1c3c(nc1n2C1CCCCCCC1)c1ccccc1c(=O)n3C1CCCCC1.

What is the InChIKey of methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The InChIKey is DPBBBRWPBJWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-39-31(38)21-18-19-26-27(20-21)36-29-28(33-32(36)34(26)22-12-6-3-2-4-7-13-22)24-16-10-11-17-25(24)30(37)35(29)23-14-8-5-9-15-23/h10-11,16-20,22-23H,2-9,12-15H2,1H3.

What are the key properties of methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is sourced from PubChem (CID 71681961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).