[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile

C55H64N12O7S3 — CID 160697729

About [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile

[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile (PubChem CID 160697729) has the molecular formula C55H64N12O7S3 and a molecular weight of 1101.39 g/mol. Its IUPAC name is [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile
• PubChem CID: 160697729
• Molecular Formula: C55H64N12O7S3
• Molecular Weight: 1101.39 g/mol
• Exact Mass: 1100.42
• IUPAC Name: [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CC(N5CCC(C#N)CC5)CC4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CC(OS(C)(=O)=O)CC4C)n23)cc1.N#CC1CCNCC1
• InChI: InChI=1S/C27H30N6O2S.C22H24N4O5S2.C6H10N2/c1-18-3-5-22(6-4-18)36(34,35)32-12-9-24-27(32)30-17-26-29-16-25(33(24)26)23-14-21(13-19(23)2)31-10-7-20(15-28)8-11-31;1-14-4-6-17(7-5-14)33(29,30)25-9-8-19-22(25)24-13-21-23-12-20(26(19)21)18-11-16(10-15(18)2)31-32(3,27)28;7-5-6-1-3-8-4-2-6/h3-6,9,12,16-17,19-21,23H,7-8,10-11,13-14H2,1-2H3;4-9,12-13,15-16,18H,10-11H2,1-3H3;6,8H,1-4H2
• InChIKey: RQFBANSYHPCMAL-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 244.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.39
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile?

The IUPAC name of [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile (CID 160697729) is [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile.

What is the SMILES notation for [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile?

The canonical SMILES for [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CC(N5CCC(C#N)CC5)CC4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CC(OS(C)(=O)=O)CC4C)n23)cc1.N#CC1CCNCC1.

What is the InChIKey of [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile?

The InChIKey is RQFBANSYHPCMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S.C22H24N4O5S2.C6H10N2/c1-18-3-5-22(6-4-18)36(34,35)32-12-9-24-27(32)30-17-26-29-16-25(33(24)26)23-14-21(13-19(23)2)31-10-7-20(15-28)8-11-31;1-14-4-6-17(7-5-14)33(29,30)25-9-8-19-22(25)24-13-21-23-12-20(26(19)21)18-11-16(10-15(18)2)31-32(3,27)28;7-5-6-1-3-8-4-2-6/h3-6,9,12,16-17,19-21,23H,7-8,10-11,13-14H2,1-2H3;4-9,12-13,15-16,18H,10-11H2,1-3H3;6,8H,1-4H2.

What are the key properties of [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile?

[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile has a molecular weight of 1101.39 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] methanesulfonate;1-[3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]piperidine-4-carbonitrile;piperidine-4-carbonitrile is sourced from PubChem (CID 160697729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).