2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C24H21N9O2 — CID 157231362

About 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 157231362) has the molecular formula C24H21N9O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 157231362
• Molecular Formula: C24H21N9O2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3c(n2)CN(C)C3=O)n1
• InChI: InChI=1S/C24H21N9O2/c1-25-20-10-5-7-14(27-20)11-15-12-18(21-19(26-15)13-32(2)24(21)34)28-17-9-6-8-16(22(17)35-4)23-29-31-33(3)30-23/h5-10,12H,11,13H2,2-4H3,(H,26,28)
• InChIKey: AUDJJOUXFXZBCP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 157231362) is 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3c(n2)CN(C)C3=O)n1.

What is the InChIKey of 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is AUDJJOUXFXZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O2/c1-25-20-10-5-7-14(27-20)11-15-12-18(21-19(26-15)13-32(2)24(21)34)28-17-9-6-8-16(22(17)35-4)23-29-31-33(3)30-23/h5-10,12H,11,13H2,2-4H3,(H,26,28).

What are the key properties of 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 467.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-isocyano-2-pyridinyl)methyl]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 157231362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).