1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine

C87H112N18O5S2 — CID 157312664

About 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine

1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine (PubChem CID 157312664) has the molecular formula C87H112N18O5S2 and a molecular weight of 1554.11 g/mol. Its IUPAC name is 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine
• PubChem CID: 157312664
• Molecular Formula: C87H112N18O5S2
• Molecular Weight: 1554.11 g/mol
• Exact Mass: 1552.85
• IUPAC Name: 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine
• SMILES: CC.CC.CC.CN(C)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CNC.O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CO)n(C3CCN(Cc4ccccc4)CC3)c12
• InChI: InChI=1S/C29H32N6O2S.C27H27N5O3S.C23H28N6.C2H7N.3C2H6/c1-32(2)21-27-31-26-19-30-29-25(15-18-34(29)38(36,37)24-11-7-4-8-12-24)28(26)35(27)23-13-16-33(17-14-23)20-22-9-5-3-6-10-22;33-19-25-29-24-17-28-27-23(13-16-31(27)36(34,35)22-9-5-2-6-10-22)26(24)32(25)21-11-14-30(15-12-21)18-20-7-3-1-4-8-20;1-27(2)16-21-26-20-14-25-23-19(8-11-24-23)22(20)29(21)18-9-12-28(13-10-18)15-17-6-4-3-5-7-17;1-3-2;3*1-2/h3-12,15,18-19,23H,13-14,16-17,20-21H2,1-2H3;1-10,13,16-17,21,33H,11-12,14-15,18-19H2;3-8,11,14,18H,9-10,12-13,15-16H2,1-2H3,(H,24,25);3H,1-2H3;3*1-2H3
• InChIKey: BDFKCSHXJSRGIX-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 234.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.11
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine?

The IUPAC name of 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine (CID 157312664) is 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine.

What is the SMILES notation for 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine?

The canonical SMILES for 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine is CC.CC.CC.CN(C)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.CNC.O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CO)n(C3CCN(Cc4ccccc4)CC3)c12.

What is the InChIKey of 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine?

The InChIKey is BDFKCSHXJSRGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S.C27H27N5O3S.C23H28N6.C2H7N.3C2H6/c1-32(2)21-27-31-26-19-30-29-25(15-18-34(29)38(36,37)24-11-7-4-8-12-24)28(26)35(27)23-13-16-33(17-14-23)20-22-9-5-3-6-10-22;33-19-25-29-24-17-28-27-23(13-16-31(27)36(34,35)22-9-5-2-6-10-22)26(24)32(25)21-11-14-30(15-12-21)18-20-7-3-1-4-8-20;1-27(2)16-21-26-20-14-25-23-19(8-11-24-23)22(20)29(21)18-9-12-28(13-10-18)15-17-6-4-3-5-7-17;1-3-2;3*1-2/h3-12,15,18-19,23H,13-14,16-17,20-21H2,1-2H3;1-10,13,16-17,21,33H,11-12,14-15,18-19H2;3-8,11,14,18H,9-10,12-13,15-16H2,1-2H3,(H,24,25);3H,1-2H3;3*1-2H3.

What are the key properties of 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine?

1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine has a molecular weight of 1554.11 g/mol, XLogP of 15.20, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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-dimethylmethanamine;[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]methanol;1-[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-dimethylmethanamine;ethane;N-methylmethanamine is sourced from PubChem (CID 157312664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).