3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H30N4O2 — CID 664660

IUPAC3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C25H30N4O2/c1-17(2)24(30)29-12-10-28(11-13-29)23-20(15-26)19-14-25(3,4)31-16-21(19)22(27-23)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3
InChIKeyKFHGMDQXMFHRIX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.78
Rot. Bonds3

About 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 664660) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID664660
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIInChI=1S/C25H30N4O2/c1-17(2)24(30)29-12-10-28(11-13-29)23-20(15-26)19-14-25(3,4)31-16-21(19)22(27-23)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3
InChIKeyKFHGMDQXMFHRIX-UHFFFAOYSA-N
XLogP3.78
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 664660) is 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1.
What is the InChIKey of 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is KFHGMDQXMFHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17(2)24(30)29-12-10-28(11-13-29)23-20(15-26)19-14-25(3,4)31-16-21(19)22(27-23)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3.
What are the key properties of 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 664660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).