[5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate

C27H34N4O2 — CID 4890551

About [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate

[5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate (PubChem CID 4890551) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate
• PubChem CID: 4890551
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)Oc1cn(C2CCCCC2)c2nc(CC(C)C)n3c4ccccc4nc3c12
• InChI: InChI=1S/C27H34N4O2/c1-17(2)14-23-29-26-25(27-28-20-12-8-9-13-21(20)31(23)27)22(33-24(32)15-18(3)4)16-30(26)19-10-6-5-7-11-19/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3
• InChIKey: OGGZFWSMVFQTQT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate?

The IUPAC name of [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate (CID 4890551) is [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate.

What is the SMILES notation for [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate?

The canonical SMILES for [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate is CC(C)CC(=O)Oc1cn(C2CCCCC2)c2nc(CC(C)C)n3c4ccccc4nc3c12.

What is the InChIKey of [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate?

The InChIKey is OGGZFWSMVFQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17(2)14-23-29-26-25(27-28-20-12-8-9-13-21(20)31(23)27)22(33-24(32)15-18(3)4)16-30(26)19-10-6-5-7-11-19/h8-9,12-13,16-19H,5-7,10-11,14-15H2,1-4H3.

What are the key properties of [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate?

[5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate has a molecular weight of 446.60 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclohexyl-8-(2-methylpropyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] 3-methylbutanoate is sourced from PubChem (CID 4890551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).