methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate

C22H19N5O7 — CID 98370224

About methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate

methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate (PubChem CID 98370224) has the molecular formula C22H19N5O7 and a molecular weight of 465.42 g/mol. Its IUPAC name is methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate
• PubChem CID: 98370224
• Molecular Formula: C22H19N5O7
• Molecular Weight: 465.42 g/mol
• Exact Mass: 465.13
• IUPAC Name: methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(C(=O)OC)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C22H19N5O7/c1-33-21(31)12-6-8-14(9-7-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-5-3-4-13(10-15)22(32)34-2/h3-10,17-18H,11H2,1-2H3,(H,23,28)/t17-,18+/m1/s1
• InChIKey: VJNUXPCOCIULBU-MSOLQXFVSA-N
• XLogP: 1.19
• TPSA: 147.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.42
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate?

The IUPAC name of methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate (CID 98370224) is methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate.

What is the SMILES notation for methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate?

The canonical SMILES for methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate is COC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(C(=O)OC)c4)C(=O)[C@H]32)cc1.

What is the InChIKey of methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate?

The InChIKey is VJNUXPCOCIULBU-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H19N5O7/c1-33-21(31)12-6-8-14(9-7-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-5-3-4-13(10-15)22(32)34-2/h3-10,17-18H,11H2,1-2H3,(H,23,28)/t17-,18+/m1/s1.

What are the key properties of methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate?

methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate has a molecular weight of 465.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate is sourced from PubChem (CID 98370224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).