2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine

C92H116N18O8S2 — CID 159553552

About 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine

2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine (PubChem CID 159553552) has the molecular formula C92H116N18O8S2 and a molecular weight of 1666.19 g/mol. Its IUPAC name is 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine.

Molecular Properties

• Compound Name: 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine
• PubChem CID: 159553552
• Molecular Formula: C92H116N18O8S2
• Molecular Weight: 1666.19 g/mol
• Exact Mass: 1664.87
• IUPAC Name: 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine
• SMILES: CC.CC.CC.CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CNC
• InChI: InChI=1S/C30H32N6O3S.C30H31N5O4S.C24H28N6O.C2H7N.3C2H6/c1-33(2)28(37)19-27-32-26-20-31-30-25(15-18-35(30)40(38,39)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)21-22-9-5-3-6-10-22;1-2-39-28(36)19-27-32-26-20-31-30-25(15-18-34(30)40(37,38)24-11-7-4-8-12-24)29(26)35(27)23-13-16-33(17-14-23)21-22-9-5-3-6-10-22;1-28(2)22(31)14-21-27-20-15-26-24-19(8-11-25-24)23(20)30(21)18-9-12-29(13-10-18)16-17-6-4-3-5-7-17;1-3-2;3*1-2/h3-12,15,18,20,23H,13-14,16-17,19,21H2,1-2H3;3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3;3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26);3H,1-2H3;3*1-2H3
• InChIKey: MFRUZCVHGFJCEM-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 274.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.19
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine?

The IUPAC name of 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine (CID 159553552) is 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine.

What is the SMILES notation for 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine?

The canonical SMILES for 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine is CC.CC.CC.CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CNC.

What is the InChIKey of 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine?

The InChIKey is MFRUZCVHGFJCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S.C30H31N5O4S.C24H28N6O.C2H7N.3C2H6/c1-33(2)28(37)19-27-32-26-20-31-30-25(15-18-35(30)40(38,39)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)21-22-9-5-3-6-10-22;1-2-39-28(36)19-27-32-26-20-31-30-25(15-18-34(30)40(37,38)24-11-7-4-8-12-24)29(26)35(27)23-13-16-33(17-14-23)21-22-9-5-3-6-10-22;1-28(2)22(31)14-21-27-20-15-26-24-19(8-11-25-24)23(20)30(21)18-9-12-29(13-10-18)16-17-6-4-3-5-7-17;1-3-2;3*1-2/h3-12,15,18,20,23H,13-14,16-17,19,21H2,1-2H3;3-12,15,18,20,23H,2,13-14,16-17,19,21H2,1H3;3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26);3H,1-2H3;3*1-2H3.

What are the key properties of 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine?

2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine has a molecular weight of 1666.19 g/mol, XLogP of 14.95, 20 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane;ethyl 2-[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]acetate;N-methylmethanamine is sourced from PubChem (CID 159553552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).