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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone

C31H34N4OS — CID 1008302

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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (PubChem CID 1008302) has the molecular formula C31H34N4OS and a molecular weight of 510.71 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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 1008302
• Molecular Formula: C31H34N4OS
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.25
• 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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31
• InChI: InChI=1S/C31H34N4OS/c36-29(20-37-31-32-19-26(33-31)22-10-5-2-6-11-22)34-16-17-35-27-15-14-23(21-8-3-1-4-9-21)18-25(27)24-12-7-13-28(34)30(24)35/h2,5-6,10-11,14-15,18-19,21,28H,1,3-4,7-9,12-13,16-17,20H2,(H,32,33)/t28-/m1/s1
• InChIKey: HIIOEMAQUVMUJR-MUUNZHRXSA-N
• XLogP: 7.09
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (CID 1008302) 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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is O=C(CSc1ncc(-c2ccccc2)[nH]1)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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?

The InChIKey is HIIOEMAQUVMUJR-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N4OS/c36-29(20-37-31-32-19-26(33-31)22-10-5-2-6-11-22)34-16-17-35-27-15-14-23(21-8-3-1-4-9-21)18-25(27)24-12-7-13-28(34)30(24)35/h2,5-6,10-11,14-15,18-19,21,28H,1,3-4,7-9,12-13,16-17,20H2,(H,32,33)/t28-/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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone has a molecular weight of 510.71 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 1008302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).