1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile

C28H32N6O3S — CID 67347068

About 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile

1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile (PubChem CID 67347068) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile
• PubChem CID: 67347068
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile
• SMILES: C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(N2CCC(C#N)CC2)CC1
• InChI: InChI=1S/C28H32N6O3S/c1-19(35)27-31-25-18-30-28-24(13-16-33(28)38(36,37)23-5-3-2-4-6-23)26(25)34(27)22-9-7-21(8-10-22)32-14-11-20(17-29)12-15-32/h2-6,13,16,18-22,35H,7-12,14-15H2,1H3/t19-,21?,22?/m1/s1
• InChIKey: OTQVOBCIOCNMQW-JSRJAPPDSA-N
• XLogP: 4.40
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile (CID 67347068) is 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile is C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(N2CCC(C#N)CC2)CC1.

What is the InChIKey of 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile?

The InChIKey is OTQVOBCIOCNMQW-JSRJAPPDSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-19(35)27-31-25-18-30-28-24(13-16-33(28)38(36,37)23-5-3-2-4-6-23)26(25)34(27)22-9-7-21(8-10-22)32-14-11-20(17-29)12-15-32/h2-6,13,16,18-22,35H,7-12,14-15H2,1H3/t19-,21?,22?/m1/s1.

What are the key properties of 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile?

1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile has a molecular weight of 532.67 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile is sourced from PubChem (CID 67347068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).