[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol

C50H52N10O5S — CID 87364770

About [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol

[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol (PubChem CID 87364770) has the molecular formula C50H52N10O5S and a molecular weight of 905.10 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol.

Molecular Properties

• Compound Name: [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
• PubChem CID: 87364770
• Molecular Formula: C50H52N10O5S
• Molecular Weight: 905.10 g/mol
• Exact Mass: 904.38
• IUPAC Name: [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
• SMILES: CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.OCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H29N5O4S.C21H23N5O/c1-21(35)38-20-27-31-26-18-30-29-25(14-17-33(29)39(36,37)24-10-6-3-7-11-24)28(26)34(27)23-12-15-32(16-13-23)19-22-8-4-2-5-9-22;27-14-19-24-18-12-23-21-17(6-9-22-21)20(18)26(19)16-7-10-25(11-8-16)13-15-4-2-1-3-5-15/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3;1-6,9,12,16,27H,7-8,10-11,13-14H2,(H,22,23)
• InChIKey: NIERRFXZIHHAEV-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 169.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.10
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol?

The IUPAC name of [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol (CID 87364770) is [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol.

What is the SMILES notation for [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol?

The canonical SMILES for [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol is CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.OCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol?

The InChIKey is NIERRFXZIHHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S.C21H23N5O/c1-21(35)38-20-27-31-26-18-30-29-25(14-17-33(29)39(36,37)24-10-6-3-7-11-24)28(26)34(27)23-12-15-32(16-13-23)19-22-8-4-2-5-9-22;27-14-19-24-18-12-23-21-17(6-9-22-21)20(18)26(19)16-7-10-25(11-8-16)13-15-4-2-1-3-5-15/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3;1-6,9,12,16,27H,7-8,10-11,13-14H2,(H,22,23).

What are the key properties of [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol?

[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol has a molecular weight of 905.10 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate;[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol is sourced from PubChem (CID 87364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).