1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol

C40H48N10O4S — CID 67344162

About 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol

1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol (PubChem CID 67344162) has the molecular formula C40H48N10O4S and a molecular weight of 764.96 g/mol. Its IUPAC name is 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol.

Molecular Properties

• Compound Name: 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol
• PubChem CID: 67344162
• Molecular Formula: C40H48N10O4S
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.36
• IUPAC Name: 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol
• SMILES: Cc1nc2cnc3[nH]ccc3c2n1C1CCN(C(CC(O)CN2CCC(n3c(C)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)CC2)C(C)O)CC1
• InChI: InChI=1S/C40H48N10O4S/c1-25(51)36(47-18-12-29(13-19-47)49-26(2)44-34-22-42-39-32(37(34)49)9-15-41-39)21-30(52)24-46-16-10-28(11-17-46)50-27(3)45-35-23-43-40-33(38(35)50)14-20-48(40)55(53,54)31-7-5-4-6-8-31/h4-9,14-15,20,22-23,25,28-30,36,51-52H,10-13,16-19,21,24H2,1-3H3,(H,41,42)
• InChIKey: OIXOOCFPKCIDMG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 163.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.96
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol?

The IUPAC name of 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol (CID 67344162) is 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol.

What is the SMILES notation for 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol?

The canonical SMILES for 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol is Cc1nc2cnc3[nH]ccc3c2n1C1CCN(C(CC(O)CN2CCC(n3c(C)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)CC2)C(C)O)CC1.

What is the InChIKey of 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol?

The InChIKey is OIXOOCFPKCIDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N10O4S/c1-25(51)36(47-18-12-29(13-19-47)49-26(2)44-34-22-42-39-32(37(34)49)9-15-41-39)21-30(52)24-46-16-10-28(11-17-46)50-27(3)45-35-23-43-40-33(38(35)50)14-20-48(40)55(53,54)31-7-5-4-6-8-31/h4-9,14-15,20,22-23,25,28-30,36,51-52H,10-13,16-19,21,24H2,1-3H3,(H,41,42).

What are the key properties of 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol?

1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol has a molecular weight of 764.96 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-4-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]hexane-2,5-diol is sourced from PubChem (CID 67344162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).