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-piperidin-1-ylethanone

C27H37N3O — CID 981141

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-piperidin-1-ylethanone

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-piperidin-1-ylethanone (PubChem CID 981141) has the molecular formula C27H37N3O and a molecular weight of 419.61 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-piperidin-1-ylethanone.

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-piperidin-1-ylethanone
• PubChem CID: 981141
• Molecular Formula: C27H37N3O
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.29
• 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-piperidin-1-ylethanone
• SMILES: O=C(CN1CCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31
• InChI: InChI=1S/C27H37N3O/c31-26(19-28-14-5-2-6-15-28)29-16-17-30-24-13-12-21(20-8-3-1-4-9-20)18-23(24)22-10-7-11-25(29)27(22)30/h12-13,18,20,25H,1-11,14-17,19H2/t25-/m1/s1
• InChIKey: SECLFHLRLDATTQ-RUZDIDTESA-N
• XLogP: 5.39
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.39
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-piperidin-1-ylethanone?

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-piperidin-1-ylethanone (CID 981141) 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-piperidin-1-ylethanone.

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-piperidin-1-ylethanone?

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-piperidin-1-ylethanone is O=C(CN1CCCCC1)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-piperidin-1-ylethanone?

The InChIKey is SECLFHLRLDATTQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H37N3O/c31-26(19-28-14-5-2-6-15-28)29-16-17-30-24-13-12-21(20-8-3-1-4-9-20)18-23(24)22-10-7-11-25(29)27(22)30/h12-13,18,20,25H,1-11,14-17,19H2/t25-/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-piperidin-1-ylethanone?

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-piperidin-1-ylethanone has a molecular weight of 419.61 g/mol, XLogP of 5.39, 3 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-piperidin-1-ylethanone is sourced from PubChem (CID 981141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).