[3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate

C49H45N13O4S — CID 137143259

About [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate

[3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate (PubChem CID 137143259) has the molecular formula C49H45N13O4S and a molecular weight of 912.05 g/mol. Its IUPAC name is [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate.

Molecular Properties

• Compound Name: [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate
• PubChem CID: 137143259
• Molecular Formula: C49H45N13O4S
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.34
• IUPAC Name: [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate
• SMILES: Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)Oc3ccc4ncc(-c5cnn6c5nc(C5CCS(=O)(=O)CC5)c5c(C)[nH]nc56)cc4c3)CC1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12
• InChI: InChI=1S/C49H45N13O4S/c1-27-41-40(55-44-36(25-53-61(44)46(41)59-57-27)31-6-8-38(51-23-31)32-5-4-16-50-22-32)19-29-10-14-49(3,15-11-29)48(63)66-35-7-9-39-33(21-35)20-34(24-52-39)37-26-54-62-45(37)56-43(42-28(2)58-60-47(42)62)30-12-17-67(64,65)18-13-30/h4-9,16,20-26,29-30H,10-15,17-19H2,1-3H3,(H,57,59)(H,58,60)
• InChIKey: YTKMQXFZBGDYTM-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 216.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate?

The IUPAC name of [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate (CID 137143259) is [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate.

What is the SMILES notation for [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate?

The canonical SMILES for [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate is Cc1[nH]nc2c1c(CC1CCC(C)(C(=O)Oc3ccc4ncc(-c5cnn6c5nc(C5CCS(=O)(=O)CC5)c5c(C)[nH]nc56)cc4c3)CC1)nc1c(-c3ccc(-c4cccnc4)nc3)cnn12.

What is the InChIKey of [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate?

The InChIKey is YTKMQXFZBGDYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N13O4S/c1-27-41-40(55-44-36(25-53-61(44)46(41)59-57-27)31-6-8-38(51-23-31)32-5-4-16-50-22-32)19-29-10-14-49(3,15-11-29)48(63)66-35-7-9-39-33(21-35)20-34(24-52-39)37-26-54-62-45(37)56-43(42-28(2)58-60-47(42)62)30-12-17-67(64,65)18-13-30/h4-9,16,20-26,29-30H,10-15,17-19H2,1-3H3,(H,57,59)(H,58,60).

What are the key properties of [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate?

[3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate has a molecular weight of 912.05 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(1,1-dioxothian-4-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-10-yl]quinolin-6-yl] 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-carboxylate is sourced from PubChem (CID 137143259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).