4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C27H29ClN4O3 — CID 167037666

About 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037666) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• PubChem CID: 167037666
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(C)c5Cl)c3C#N)COC(C)(C)C4)C2)C1
• InChI: InChI=1S/C27H29ClN4O3/c1-5-22(34)32-14-27(15-32)6-7-31(13-27)25-19(11-29)23(18-9-17(33)8-16(2)24(18)28)20-12-35-26(3,4)10-21(20)30-25/h5,8-9,33H,1,6-7,10,12-15H2,2-4H3
• InChIKey: RZIYIVLNMACWKT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.36
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 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037666) is 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(C)c5Cl)c3C#N)COC(C)(C)C4)C2)C1.

What is the InChIKey of 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The InChIKey is RZIYIVLNMACWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-5-22(34)32-14-27(15-32)6-7-31(13-27)25-19(11-29)23(18-9-17(33)8-16(2)24(18)28)20-12-35-26(3,4)10-21(20)30-25/h5,8-9,33H,1,6-7,10,12-15H2,2-4H3.

What are the key properties of 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 493.01 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-hydroxy-3-methylphenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).