4-(5-hydroxy-2-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

C27H30N4O3 — CID 167037103

IUPAC4-(5-hydroxy-2-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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5C)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H30N4O3/c1-5-23(33)31-15-27(16-31)8-9-30(14-27)25-20(12-28)24(19-10-18(32)7-6-17(19)2)21-13-34-26(3,4)11-22(21)29-25/h5-7,10,32H,1,8-9,11,13-16H2,2-4H3
InChIKeyREYVMWSNXLWNPC-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.71
Rot. Bonds3

About 4-(5-hydroxy-2-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-(5-hydroxy-2-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 167037103) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(5-hydroxy-2-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 Name4-(5-hydroxy-2-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 CID167037103
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-(5-hydroxy-2-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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5C)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H30N4O3/c1-5-23(33)31-15-27(16-31)8-9-30(14-27)25-20(12-28)24(19-10-18(32)7-6-17(19)2)21-13-34-26(3,4)11-22(21)29-25/h5-7,10,32H,1,8-9,11,13-16H2,2-4H3
InChIKeyREYVMWSNXLWNPC-UHFFFAOYSA-N
XLogP3.71
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-hydroxy-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2-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-(5-hydroxy-2-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 167037103) is 4-(5-hydroxy-2-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-(5-hydroxy-2-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-(5-hydroxy-2-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)ccc5C)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(5-hydroxy-2-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 REYVMWSNXLWNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-23(33)31-15-27(16-31)8-9-30(14-27)25-20(12-28)24(19-10-18(32)7-6-17(19)2)21-13-34-26(3,4)11-22(21)29-25/h5-7,10,32H,1,8-9,11,13-16H2,2-4H3.
What are the key properties of 4-(5-hydroxy-2-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-(5-hydroxy-2-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 458.56 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-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 167037103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).