6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C22H25N11O2 — CID 166596254

IUPAC6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILES[C-]#[N+]c1ccc(NC2CC(Nc3cccc(-c4nnn(C)n4)c3OC)C3C(=O)N(C)NC3N2)nc1
InChIInChI=1S/C22H25N11O2/c1-23-12-8-9-16(24-11-12)26-17-10-15(18-21(27-17)29-32(2)22(18)34)25-14-7-5-6-13(19(14)35-4)20-28-31-33(3)30-20/h5-9,11,15,17-18,21,25,27,29H,10H2,2-4H3,(H,24,26)
InChIKeyAVOPJKQOSTVYJF-UHFFFAOYSA-N
MW475.52 g/mol
LogP0.96
Rot. Bonds6

About 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 166596254) has the molecular formula C22H25N11O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID166596254
Molecular FormulaC22H25N11O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILES[C-]#[N+]c1ccc(NC2CC(Nc3cccc(-c4nnn(C)n4)c3OC)C3C(=O)N(C)NC3N2)nc1
InChIInChI=1S/C22H25N11O2/c1-23-12-8-9-16(24-11-12)26-17-10-15(18-21(27-17)29-32(2)22(18)34)25-14-7-5-6-13(19(14)35-4)20-28-31-33(3)30-20/h5-9,11,15,17-18,21,25,27,29H,10H2,2-4H3,(H,24,26)
InChIKeyAVOPJKQOSTVYJF-UHFFFAOYSA-N
XLogP0.96
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 166596254) is 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is [C-]#[N+]c1ccc(NC2CC(Nc3cccc(-c4nnn(C)n4)c3OC)C3C(=O)N(C)NC3N2)nc1.
What is the InChIKey of 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is AVOPJKQOSTVYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11O2/c1-23-12-8-9-16(24-11-12)26-17-10-15(18-21(27-17)29-32(2)22(18)34)25-14-7-5-6-13(19(14)35-4)20-28-31-33(3)30-20/h5-9,11,15,17-18,21,25,27,29H,10H2,2-4H3,(H,24,26).
What are the key properties of 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 475.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-isocyano-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 166596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).