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

C28H28N6O2S — CID 167037185

About 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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 167037185) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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: 167037185
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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(-c5ncccc5C)c3C#N)COC(c3scnc3C)C4)C2)C1
• InChI: InChI=1S/C28H28N6O2S/c1-4-23(35)34-14-28(15-34)7-9-33(13-28)27-19(11-29)24(25-17(2)6-5-8-30-25)20-12-36-22(10-21(20)32-27)26-18(3)31-16-37-26/h4-6,8,16,22H,1,7,9-10,12-15H2,2-3H3
• InChIKey: PZCASVMNGVRFAP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 95.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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 167037185) is 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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(-c5ncccc5C)c3C#N)COC(c3scnc3C)C4)C2)C1.

What is the InChIKey of 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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 PZCASVMNGVRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-4-23(35)34-14-28(15-34)7-9-33(13-28)27-19(11-29)24(25-17(2)6-5-8-30-25)20-12-36-22(10-21(20)32-27)26-18(3)31-16-37-26/h4-6,8,16,22H,1,7,9-10,12-15H2,2-3H3.

What are the key properties of 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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 512.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methyl-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-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 167037185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).