1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

C103H103N27O8S — CID 161481667

About 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide

1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (PubChem CID 161481667) has the molecular formula C103H103N27O8S and a molecular weight of 1879.20 g/mol. Its IUPAC name is 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
• PubChem CID: 161481667
• Molecular Formula: C103H103N27O8S
• Molecular Weight: 1879.20 g/mol
• Exact Mass: 1877.82
• IUPAC Name: 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide
• SMILES: Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4cnn(C)c4)nc3)cnn12
• InChI: InChI=1S/C28H28N6O2.C27H27N7O2.C26H28N8O2.C22H20N6O2S/c1-17-24-23(14-18-10-12-28(2,13-11-18)27(35)36)31-25-21(16-30-34(25)26(24)33-32-17)20-8-9-22(29-15-20)19-6-4-3-5-7-19;1-16-23-22(12-17-7-9-27(2,10-8-17)26(35)36)31-24-20(15-30-34(24)25(23)33-32-16)18-5-6-21(29-14-18)19-4-3-11-28-13-19;1-15-22-21(10-16-6-8-26(2,9-7-16)25(35)36)30-23-19(13-29-34(23)24(22)32-31-15)17-4-5-20(27-11-17)18-12-28-33(3)14-18;1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);3-6,11,13-15,17H,7-10,12H2,1-2H3,(H,32,33)(H,35,36);4-5,11-14,16H,6-10H2,1-3H3,(H,31,32)(H,35,36);2-5,10-12,14H,6-9H2,1H3,(H,26,27)
• InChIKey: WELBYWFYBOGEIW-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 463.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.20
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?

The IUPAC name of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide (CID 161481667) is 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide.

What is the SMILES notation for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?

The canonical SMILES for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccccc4c3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4cnn(C)c4)nc3)cnn12.

What is the InChIKey of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?

The InChIKey is WELBYWFYBOGEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H27N7O2.C26H28N8O2.C22H20N6O2S/c1-17-24-23(14-18-10-12-28(2,13-11-18)27(35)36)31-25-21(16-30-34(25)26(24)33-32-17)20-8-9-22(29-15-20)19-6-4-3-5-7-19;1-16-23-22(12-17-7-9-27(2,10-8-17)26(35)36)31-24-20(15-30-34(24)25(23)33-32-16)18-5-6-21(29-14-18)19-4-3-11-28-13-19;1-15-22-21(10-16-6-8-26(2,9-7-16)25(35)36)30-23-19(13-29-34(23)24(22)32-31-15)17-4-5-20(27-11-17)18-12-28-33(3)14-18;1-13-19-20(14-6-8-31(29,30)9-7-14)25-21-17(12-24-28(21)22(19)27-26-13)16-10-15-4-2-3-5-18(15)23-11-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);3-6,11,13-15,17H,7-10,12H2,1-2H3,(H,32,33)(H,35,36);4-5,11-14,16H,6-10H2,1-3H3,(H,31,32)(H,35,36);2-5,10-12,14H,6-9H2,1H3,(H,26,27).

What are the key properties of 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide?

1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide has a molecular weight of 1879.20 g/mol, XLogP of 17.95, 17 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;1-methyl-4-[[5-methyl-10-(6-pyridin-3-yl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid;4-(5-methyl-10-quinolin-3-yl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl)thiane 1,1-dioxide is sourced from PubChem (CID 161481667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).