ethyl 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-carboxylate;methane;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

C59H64N12O4 — CID 158076297

About ethyl 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-carboxylate;methane;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

ethyl 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-carboxylate;methane;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 (PubChem CID 158076297) has the molecular formula C59H64N12O4 and a molecular weight of 1005.24 g/mol. Its IUPAC name is ethyl 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-carboxylate;methane;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.

Molecular Properties

• Compound Name: ethyl 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-carboxylate;methane;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
• PubChem CID: 158076297
• Molecular Formula: C59H64N12O4
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.52
• IUPAC Name: ethyl 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-carboxylate;methane;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
• SMILES: C.CCOC(=O)C1(C)CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3n[nH]c(C)c23)CC1.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C30H32N6O2.C28H28N6O2.CH4/c1-4-38-29(37)30(3)14-12-20(13-15-30)16-25-26-19(2)34-35-28(26)36-27(33-25)23(18-32-36)22-10-11-24(31-17-22)21-8-6-5-7-9-21;1-17-24-23(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;/h5-11,17-18,20H,4,12-16H2,1-3H3,(H,34,35);3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);1H4
• InChIKey: FMKJEAXATLHDDY-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 207.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate;methane;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?

The IUPAC name of ethyl 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-carboxylate;methane;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 (CID 158076297) is ethyl 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-carboxylate;methane;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.

What is the SMILES notation for ethyl 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-carboxylate;methane;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?

The canonical SMILES for ethyl 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-carboxylate;methane;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 is C.CCOC(=O)C1(C)CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3n[nH]c(C)c23)CC1.Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of ethyl 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-carboxylate;methane;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?

The InChIKey is FMKJEAXATLHDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2.C28H28N6O2.CH4/c1-4-38-29(37)30(3)14-12-20(13-15-30)16-25-26-19(2)34-35-28(26)36-27(33-25)23(18-32-36)22-10-11-24(31-17-22)21-8-6-5-7-9-21;1-17-24-23(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;/h5-11,17-18,20H,4,12-16H2,1-3H3,(H,34,35);3-9,15-16,18H,10-14H2,1-2H3,(H,32,33)(H,35,36);1H4.

What are the key properties of ethyl 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-carboxylate;methane;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?

ethyl 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-carboxylate;methane;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 has a molecular weight of 1005.24 g/mol, XLogP of 12.05, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-carboxylate;methane;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 is sourced from PubChem (CID 158076297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).