4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol

C41H61N9O3S — CID 161442853

About 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol

4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol (PubChem CID 161442853) has the molecular formula C41H61N9O3S and a molecular weight of 760.07 g/mol. Its IUPAC name is 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol
• PubChem CID: 161442853
• Molecular Formula: C41H61N9O3S
• Molecular Weight: 760.07 g/mol
• Exact Mass: 759.46
• IUPAC Name: 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol
• SMILES: C.C=C1Cc2c(c3cncnc3n2CCN2CCCC(CO)C2)CN1C.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CC(C)N(C2CC2)C1
• InChI: InChI=1S/C21H30N4O2S.C19H27N5O.CH4/c1-15-11-18-19-14-25(17-3-4-17)16(2)12-20(19)24(21(18)22-13-15)6-5-23-7-9-28(26,27)10-8-23;1-14-8-18-17(11-22(14)2)16-9-20-13-21-19(16)24(18)7-6-23-5-3-4-15(10-23)12-25;/h11,13,16-17H,3-10,12,14H2,1-2H3;9,13,15,25H,1,3-8,10-12H2,2H3;1H4
• InChIKey: VZMXMMVBXROMJM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 115.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.07
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?

The IUPAC name of 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol (CID 161442853) is 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol.

What is the SMILES notation for 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?

The canonical SMILES for 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol is C.C=C1Cc2c(c3cncnc3n2CCN2CCCC(CO)C2)CN1C.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CC(C)N(C2CC2)C1.

What is the InChIKey of 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?

The InChIKey is VZMXMMVBXROMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.C19H27N5O.CH4/c1-15-11-18-19-14-25(17-3-4-17)16(2)12-20(19)24(21(18)22-13-15)6-5-23-7-9-28(26,27)10-8-23;1-14-8-18-17(11-22(14)2)16-9-20-13-21-19(16)24(18)7-6-23-5-3-4-15(10-23)12-25;/h11,13,16-17H,3-10,12,14H2,1-2H3;9,13,15,25H,1,3-8,10-12H2,2H3;1H4.

What are the key properties of 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?

4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol has a molecular weight of 760.07 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyclopropyl-5,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;methane;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 161442853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).