8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H26N2O3 — CID 5158072

IUPAC8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(OCC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C23H26N2O3/c1-4-5-11-20-19-14-28-23(2,3)12-17(19)18(13-24)22(25-20)27-15-21(26)16-9-7-6-8-10-16/h6-10H,4-5,11-12,14-15H2,1-3H3
InChIKeyXFUQIKIVMMELOD-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.41
Rot. Bonds7

About 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 5158072) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID5158072
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(OCC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C23H26N2O3/c1-4-5-11-20-19-14-28-23(2,3)12-17(19)18(13-24)22(25-20)27-15-21(26)16-9-7-6-8-10-16/h6-10H,4-5,11-12,14-15H2,1-3H3
InChIKeyXFUQIKIVMMELOD-UHFFFAOYSA-N
XLogP4.41
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 5158072) is 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCCCc1nc(OCC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XFUQIKIVMMELOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-5-11-20-19-14-28-23(2,3)12-17(19)18(13-24)22(25-20)27-15-21(26)16-9-7-6-8-10-16/h6-10H,4-5,11-12,14-15H2,1-3H3.
What are the key properties of 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 378.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 5158072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).