diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate

C28H36N2O4 — CID 31113864

About diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate

diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate (PubChem CID 31113864) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate
• PubChem CID: 31113864
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate
• SMILES: CCOC(=O)C(=CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31)C(=O)OCC
• InChI: InChI=1S/C28H36N2O4/c1-3-33-27(31)23(28(32)34-4-2)18-29-15-16-30-24-14-13-20(19-9-6-5-7-10-19)17-22(24)21-11-8-12-25(29)26(21)30/h13-14,17-19,25H,3-12,15-16H2,1-2H3/t25-/m1/s1
• InChIKey: PJDOQBKYZIJBSA-RUZDIDTESA-N
• XLogP: 5.39
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate?

The IUPAC name of diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate (CID 31113864) is diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate.

What is the SMILES notation for diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate?

The canonical SMILES for diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate is CCOC(=O)C(=CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate?

The InChIKey is PJDOQBKYZIJBSA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-33-27(31)23(28(32)34-4-2)18-29-15-16-30-24-14-13-20(19-9-6-5-7-10-19)17-22(24)21-11-8-12-25(29)26(21)30/h13-14,17-19,25H,3-12,15-16H2,1-2H3/t25-/m1/s1.

What are the key properties of diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate?

diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate has a molecular weight of 464.61 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate is sourced from PubChem (CID 31113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).