[5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C29H29N9O5 — CID 137415128

About [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

[5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 137415128) has the molecular formula C29H29N9O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

• Compound Name: [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
• PubChem CID: 137415128
• Molecular Formula: C29H29N9O5
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.23
• IUPAC Name: [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
• SMILES: C=CCn1ccc2cc(-n3c(-c4cc(C(C)C)c(OC(=O)c5ncn6c5NN(C)N(C)C6=O)cc4O)n[nH]c3=O)ccc21
• InChI: InChI=1S/C29H29N9O5/c1-6-10-36-11-9-17-12-18(7-8-21(17)36)38-25(31-32-28(38)41)20-13-19(16(2)3)23(14-22(20)39)43-27(40)24-26-33-35(5)34(4)29(42)37(26)15-30-24/h6-9,11-16,33,39H,1,10H2,2-5H3,(H,32,41)
• InChIKey: OCJPZXCQUNBQEI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 155.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The IUPAC name of [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 137415128) is [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

What is the SMILES notation for [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The canonical SMILES for [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is C=CCn1ccc2cc(-n3c(-c4cc(C(C)C)c(OC(=O)c5ncn6c5NN(C)N(C)C6=O)cc4O)n[nH]c3=O)ccc21.

What is the InChIKey of [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The InChIKey is OCJPZXCQUNBQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O5/c1-6-10-36-11-9-17-12-18(7-8-21(17)36)38-25(31-32-28(38)41)20-13-19(16(2)3)23(14-22(20)39)43-27(40)24-26-33-35(5)34(4)29(42)37(26)15-30-24/h6-9,11-16,33,39H,1,10H2,2-5H3,(H,32,41).

What are the key properties of [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

[5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-4-[5-oxo-4-(1-prop-2-enylindol-5-yl)-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 2,3-dimethyl-4-oxo-1H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 137415128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).