[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

C29H29N5O4S — CID 58395545

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

[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 (PubChem CID 58395545) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 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.

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
• PubChem CID: 58395545
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• 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
• SMILES: CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H29N5O4S/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/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3
• InChIKey: VEHXMUQHJYRRGL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 99.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 58395545) 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.

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?

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 is CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(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?

The InChIKey is VEHXMUQHJYRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/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/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3.

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?

[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 has a molecular weight of 543.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58395545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).