3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile

C30H39N5O3SSi — CID 154065547

About 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile

3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile (PubChem CID 154065547) has the molecular formula C30H39N5O3SSi and a molecular weight of 577.83 g/mol. Its IUPAC name is 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile
• PubChem CID: 154065547
• Molecular Formula: C30H39N5O3SSi
• Molecular Weight: 577.83 g/mol
• Exact Mass: 577.25
• IUPAC Name: 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CC[C@H](CCC#N)C1
• InChI: InChI=1S/C30H39N5O3SSi/c1-21(38-40(5,6)30(2,3)4)28-33-26-20-32-29-25(16-18-34(29)39(36,37)24-12-8-7-9-13-24)27(26)35(28)23-15-14-22(19-23)11-10-17-31/h7-9,12-13,16,18,20-23H,10-11,14-15,19H2,1-6H3/t21-,22+,23-/m1/s1
• InChIKey: FGSOAEMDPGHKLF-XPWALMASSA-N
• XLogP: 7.35
• TPSA: 102.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.83
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile?

The IUPAC name of 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile (CID 154065547) is 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile.

What is the SMILES notation for 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile?

The canonical SMILES for 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile is C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CC[C@H](CCC#N)C1.

What is the InChIKey of 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile?

The InChIKey is FGSOAEMDPGHKLF-XPWALMASSA-N. The full InChI is InChI=1S/C30H39N5O3SSi/c1-21(38-40(5,6)30(2,3)4)28-33-26-20-32-29-25(16-18-34(29)39(36,37)24-12-8-7-9-13-24)27(26)35(28)23-15-14-22(19-23)11-10-17-31/h7-9,12-13,16,18,20-23H,10-11,14-15,19H2,1-6H3/t21-,22+,23-/m1/s1.

What are the key properties of 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile?

3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile has a molecular weight of 577.83 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile is sourced from PubChem (CID 154065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).