10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone

C60H64N10O5S2 — CID 158558346

About 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone

10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone (PubChem CID 158558346) has the molecular formula C60H64N10O5S2 and a molecular weight of 1069.37 g/mol. Its IUPAC name is 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 158558346
• Molecular Formula: C60H64N10O5S2
• Molecular Weight: 1069.37 g/mol
• Exact Mass: 1068.45
• IUPAC Name: 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)n3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)c23)C1.Cc1ccc(S(=O)(=O)n2ccc3c2ncn2c(-c4ccc(C(C)C)cc4)nc(C4CCCNC4)c32)cc1
• InChI: InChI=1S/C31H33N5O3S.C29H31N5O2S/c1-20(2)23-9-11-24(12-10-23)30-33-28(25-6-5-16-34(18-25)22(4)37)29-27-15-17-36(31(27)32-19-35(29)30)40(38,39)26-13-7-21(3)8-14-26;1-19(2)21-8-10-22(11-9-21)28-32-26(23-5-4-15-30-17-23)27-25-14-16-34(29(25)31-18-33(27)28)37(35,36)24-12-6-20(3)7-13-24/h7-15,17,19-20,25H,5-6,16,18H2,1-4H3;6-14,16,18-19,23,30H,4-5,15,17H2,1-3H3
• InChIKey: HQOMIFLHFLHUKT-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 170.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.37
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone (CID 158558346) is 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)n3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)c23)C1.Cc1ccc(S(=O)(=O)n2ccc3c2ncn2c(-c4ccc(C(C)C)cc4)nc(C4CCCNC4)c32)cc1.

What is the InChIKey of 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone?

The InChIKey is HQOMIFLHFLHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S.C29H31N5O2S/c1-20(2)23-9-11-24(12-10-23)30-33-28(25-6-5-16-34(18-25)22(4)37)29-27-15-17-36(31(27)32-19-35(29)30)40(38,39)26-13-7-21(3)8-14-26;1-19(2)21-8-10-22(11-9-21)28-32-26(23-5-4-15-30-17-23)27-25-14-16-34(29(25)31-18-33(27)28)37(35,36)24-12-6-20(3)7-13-24/h7-15,17,19-20,25H,5-6,16,18H2,1-4H3;6-14,16,18-19,23,30H,4-5,15,17H2,1-3H3.

What are the key properties of 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone?

10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone has a molecular weight of 1069.37 g/mol, XLogP of 11.23, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methylphenyl)sulfonyl-3-piperidin-3-yl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;1-[3-[10-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158558346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).