3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile

C31H30N6O2 — CID 158084415

About 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile

3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile (PubChem CID 158084415) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile
• PubChem CID: 158084415
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3cnc(OCc4ccccc4)c(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1
• InChI: InChI=1S/C31H30N6O2/c1-4-26(38)37-19-31(20-37)12-13-36(18-31)25-16-33-30(39-17-22-8-6-5-7-9-22)28(24(25)14-32)27-21(2)10-11-23-15-34-35(3)29(23)27/h4-11,15-16H,1,12-13,17-20H2,2-3H3
• InChIKey: FNIKMHNPOSPVJA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile?

The IUPAC name of 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile (CID 158084415) is 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile.

What is the SMILES notation for 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile?

The canonical SMILES for 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile is C=CC(=O)N1CC2(CCN(c3cnc(OCc4ccccc4)c(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1.

What is the InChIKey of 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile?

The InChIKey is FNIKMHNPOSPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-4-26(38)37-19-31(20-37)12-13-36(18-31)25-16-33-30(39-17-22-8-6-5-7-9-22)28(24(25)14-32)27-21(2)10-11-23-15-34-35(3)29(23)27/h4-11,15-16H,1,12-13,17-20H2,2-3H3.

What are the key properties of 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile?

3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile has a molecular weight of 518.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 158084415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).