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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C77H111N19O5S — CID 159996606

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 159996606) has the molecular formula C77H111N19O5S and a molecular weight of 1414.93 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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• PubChem CID: 159996606
• Molecular Formula: C77H111N19O5S
• Molecular Weight: 1414.93 g/mol
• Exact Mass: 1413.87
• 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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• SMILES: CN1Cc2c(n(CCN3CCCC(CO)C3)c3ncncc23)CC1=O.Cc1cc2c3c(n(CCN4CCNCC4=O)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2CCNCC2C)CCN(C)C1C.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CC(C)N(C2CC2)C1
• InChI: InChI=1S/C21H30N4O2S.C20H31N5.C18H25N5O2.C18H25N5O/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;1-14-5-6-18-20(22-14)19-16(3)23(4)9-7-17(19)25(18)12-11-24-10-8-21-13-15(24)2;1-21-10-15-14-8-19-12-20-18(14)23(16(15)7-17(21)25)6-5-22-4-2-3-13(9-22)11-24;1-13-9-14-15-12-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-11-18(22)24/h11,13,16-17H,3-10,12,14H2,1-2H3;5-6,15-16,21H,7-13H2,1-4H3;8,12-13,24H,2-7,9-11H2,1H3;9-10,19H,3-8,11-12H2,1-2H3
• InChIKey: OHPSFEMIQPXPRE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 222.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 159996606) 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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CN1Cc2c(n(CCN3CCCC(CO)C3)c3ncncc23)CC1=O.Cc1cc2c3c(n(CCN4CCNCC4=O)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2CCNCC2C)CCN(C)C1C.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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The InChIKey is OHPSFEMIQPXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.C20H31N5.C18H25N5O2.C18H25N5O/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;1-14-5-6-18-20(22-14)19-16(3)23(4)9-7-17(19)25(18)12-11-24-10-8-21-13-15(24)2;1-21-10-15-14-8-19-12-20-18(14)23(16(15)7-17(21)25)6-5-22-4-2-3-13(9-22)11-24;1-13-9-14-15-12-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-11-18(22)24/h11,13,16-17H,3-10,12,14H2,1-2H3;5-6,15-16,21H,7-13H2,1-4H3;8,12-13,24H,2-7,9-11H2,1H3;9-10,19H,3-8,11-12H2,1-2H3.

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1414.93 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 22 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;1-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;8-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-one;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 159996606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).