3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide

C60H63N9O7S2 — CID 159175595

About 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide

3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 159175595) has the molecular formula C60H63N9O7S2 and a molecular weight of 1086.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 159175595
• Molecular Formula: C60H63N9O7S2
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.43
• IUPAC Name: 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide
• SMILES: CC1=NCC(C)=C1c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H35N5O3S.C28H28N4O4S/c1-21-19-33-22(2)29(21)25-18-27-30(34-20-25)26-8-9-28(36-12-16-41(38,39)17-13-36)35-32(26)37(27)31(23-6-4-3-5-7-23)24-10-14-40-15-11-24;1-17-25(18(2)36-31-17)21-15-23-26(29-16-21)22-9-10-24(37(3,33)34)30-28(22)32(23)27(19-7-5-4-6-8-19)20-11-13-35-14-12-20/h3-9,18,20,24,31H,10-17,19H2,1-2H3;4-10,15-16,20,27H,11-14H2,1-3H3
• InChIKey: KMFSJOCZKWIWNG-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 189.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide (CID 159175595) is 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide is CC1=NCC(C)=C1c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is KMFSJOCZKWIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S.C28H28N4O4S/c1-21-19-33-22(2)29(21)25-18-27-30(34-20-25)26-8-9-28(36-12-16-41(38,39)17-13-36)35-32(26)37(27)31(23-6-4-3-5-7-23)24-10-14-40-15-11-24;1-17-25(18(2)36-31-17)21-15-23-26(29-16-21)22-9-10-24(37(3,33)34)30-28(22)32(23)27(19-7-5-4-6-8-19)20-11-13-35-14-12-20/h3-9,18,20,24,31H,10-17,19H2,1-2H3;4-10,15-16,20,27H,11-14H2,1-3H3.

What are the key properties of 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide?

3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 1086.35 g/mol, XLogP of 10.36, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[11-methylsulfonyl-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;4-[5-(3,5-dimethyl-2H-pyrrol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159175595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).