[2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate

C27H27N3O6S — CID 40875447

About [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 40875447) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 40875447
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O6S/c1-14(2)30-9-8-17-22(12-30)37-26-23(17)25(31)28-24(29-26)15-4-7-19(20(10-15)33-3)36-27(32)16-5-6-18-21(11-16)35-13-34-18/h4-7,10-11,14,24,29H,8-9,12-13H2,1-3H3,(H,28,31)/t24-/m1/s1
• InChIKey: PPGOIHFQEJNFNF-XMMPIXPASA-N
• XLogP: 4.33
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 40875447) is [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is PPGOIHFQEJNFNF-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-14(2)30-9-8-17-22(12-30)37-26-23(17)25(31)28-24(29-26)15-4-7-19(20(10-15)33-3)36-27(32)16-5-6-18-21(11-16)35-13-34-18/h4-7,10-11,14,24,29H,8-9,12-13H2,1-3H3,(H,28,31)/t24-/m1/s1.

What are the key properties of [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(5R)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 40875447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).