3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile

C23H29N3 — CID 2058629

About 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile

3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile (PubChem CID 2058629) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile
• PubChem CID: 2058629
• Molecular Formula: C23H29N3
• Molecular Weight: 347.51 g/mol
• Exact Mass: 347.24
• IUPAC Name: 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile
• SMILES: N#CCCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
• InChI: InChI=1S/C23H29N3/c24-12-5-13-25-14-15-26-21-11-10-18(17-6-2-1-3-7-17)16-20(21)19-8-4-9-22(25)23(19)26/h10-11,16-17,22H,1-9,13-15H2/t22-/m0/s1
• InChIKey: HMIWWDJOPNFIMM-QFIPXVFZSA-N
• XLogP: 5.30
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.51
LogP ≤ 5	5.30
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 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile?

The IUPAC name of 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile (CID 2058629) is 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile.

What is the SMILES notation for 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile?

The canonical SMILES for 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile is N#CCCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31.

What is the InChIKey of 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile?

The InChIKey is HMIWWDJOPNFIMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3/c24-12-5-13-25-14-15-26-21-11-10-18(17-6-2-1-3-7-17)16-20(21)19-8-4-9-22(25)23(19)26/h10-11,16-17,22H,1-9,13-15H2/t22-/m0/s1.

What are the key properties of 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile?

3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile has a molecular weight of 347.51 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile is sourced from PubChem (CID 2058629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).