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

C26H37N3O — CID 1008313

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

1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone (PubChem CID 1008313) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone
• PubChem CID: 1008313
• Molecular Formula: C26H37N3O
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.29
• IUPAC Name: 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone
• SMILES: CCN(CC)CC(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31
• InChI: InChI=1S/C26H37N3O/c1-3-27(4-2)18-25(30)28-15-16-29-23-14-13-20(19-9-6-5-7-10-19)17-22(23)21-11-8-12-24(28)26(21)29/h13-14,17,19,24H,3-12,15-16,18H2,1-2H3/t24-/m1/s1
• InChIKey: SQQAVQYUIVWHNL-XMMPIXPASA-N
• XLogP: 5.25
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone (CID 1008313) is 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone.

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

The canonical SMILES for 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31.

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

The InChIKey is SQQAVQYUIVWHNL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H37N3O/c1-3-27(4-2)18-25(30)28-15-16-29-23-14-13-20(19-9-6-5-7-10-19)17-22(23)21-11-8-12-24(28)26(21)29/h13-14,17,19,24H,3-12,15-16,18H2,1-2H3/t24-/m1/s1.

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

1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone has a molecular weight of 407.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 1008313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).