4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

C28H30N6O2 — CID 167037728

About 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037728) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
• PubChem CID: 167037728
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)COC(C)C4)C2)C1
• InChI: InChI=1S/C28H30N6O2/c1-5-23(35)34-15-28(16-34)8-9-33(14-28)27-20(11-29)25(21-13-36-18(3)10-22(21)31-27)24-17(2)6-7-19-12-30-32(4)26(19)24/h5-7,12,18H,1,8-10,13-16H2,2-4H3
• InChIKey: JRRHNXIXEYYBGG-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	3.50
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 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (CID 167037728) is 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)COC(C)C4)C2)C1.

What is the InChIKey of 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?

The InChIKey is JRRHNXIXEYYBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-5-23(35)34-15-28(16-34)8-9-33(14-28)27-20(11-29)25(21-13-36-18(3)10-22(21)31-27)24-17(2)6-7-19-12-30-32(4)26(19)24/h5-7,12,18H,1,8-10,13-16H2,2-4H3.

What are the key properties of 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?

4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 482.59 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).