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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C61H92N14O2S — CID 160756700

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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 160756700) has the molecular formula C61H92N14O2S and a molecular weight of 1085.57 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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• PubChem CID: 160756700
• Molecular Formula: C61H92N14O2S
• Molecular Weight: 1085.57 g/mol
• Exact Mass: 1084.72
• 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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• SMILES: Cc1cc2c3c(n(CCN4C[C@@H](C)N[C@@H](C)C4)c2cn1)CCN(C)C3.Cc1cc2c3c(n(CCN4C[C@H](C)N[C@@H](C)C4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CC(C)N(C2CC2)C1
• InChI: InChI=1S/C21H30N4O2S.2C20H31N5/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;2*1-14-9-17-18-13-23(4)6-5-19(18)25(20(17)10-21-14)8-7-24-11-15(2)22-16(3)12-24/h11,13,16-17H,3-10,12,14H2,1-2H3;2*9-10,15-16,22H,5-8,11-13H2,1-4H3/t;15-,16+;15-,16-/m..0/s1
• InChIKey: RXNITZLHYQQCNS-HIEXIPBQSA-N
• XLogP: 6.01
• TPSA: 131.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 160756700) 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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is Cc1cc2c3c(n(CCN4C[C@@H](C)N[C@@H](C)C4)c2cn1)CCN(C)C3.Cc1cc2c3c(n(CCN4C[C@H](C)N[C@@H](C)C4)c2cn1)CCN(C)C3.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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The InChIKey is RXNITZLHYQQCNS-HIEXIPBQSA-N. The full InChI is InChI=1S/C21H30N4O2S.2C20H31N5/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;2*1-14-9-17-18-13-23(4)6-5-19(18)25(20(17)10-21-14)8-7-24-11-15(2)22-16(3)12-24/h11,13,16-17H,3-10,12,14H2,1-2H3;2*9-10,15-16,22H,5-8,11-13H2,1-4H3/t;15-,16+;15-,16-/m..0/s1.

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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 1085.57 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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;8-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 160756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).