2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile

C31H30N6O2 — CID 162493528

About 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile

2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile (PubChem CID 162493528) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile.

Molecular Properties

• Compound Name: 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile
• PubChem CID: 162493528
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile
• SMILES: C=CC(=O)N1CCC2(CCN(c3cc(OCc4ccccn4)cc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1
• InChI: InChI=1S/C31H30N6O2/c1-3-29(38)37-13-10-31(20-37)9-12-36(19-31)28-15-23(39-18-22-6-4-5-11-33-22)14-24(25(28)16-32)30-21(2)7-8-27-26(30)17-34-35-27/h3-8,11,14-15,17H,1,9-10,12-13,18-20H2,2H3,(H,34,35)
• InChIKey: PBLAWZXIVJOHFJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile?

The IUPAC name of 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile (CID 162493528) is 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile.

What is the SMILES notation for 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile?

The canonical SMILES for 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile is C=CC(=O)N1CCC2(CCN(c3cc(OCc4ccccn4)cc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1.

What is the InChIKey of 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile?

The InChIKey is PBLAWZXIVJOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-3-29(38)37-13-10-31(20-37)9-12-36(19-31)28-15-23(39-18-22-6-4-5-11-33-22)14-24(25(28)16-32)30-21(2)7-8-27-26(30)17-34-35-27/h3-8,11,14-15,17H,1,9-10,12-13,18-20H2,2H3,(H,34,35).

What are the key properties of 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile?

2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile has a molecular weight of 518.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 162493528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).