6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C24H28N4O2 — CID 657610

IUPAC6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C24H28N4O2/c1-4-21-20-16-30-24(2,3)14-18(20)19(15-25)22(26-21)27-10-12-28(13-11-27)23(29)17-8-6-5-7-9-17/h5-9H,4,10-14,16H2,1-3H3
InChIKeyDAHUFXWYCXFHOJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.33
Rot. Bonds3

About 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 657610) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID657610
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C24H28N4O2/c1-4-21-20-16-30-24(2,3)14-18(20)19(15-25)22(26-21)27-10-12-28(13-11-27)23(29)17-8-6-5-7-9-17/h5-9H,4,10-14,16H2,1-3H3
InChIKeyDAHUFXWYCXFHOJ-UHFFFAOYSA-N
XLogP3.33
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 657610) is 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DAHUFXWYCXFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-21-20-16-30-24(2,3)14-18(20)19(15-25)22(26-21)27-10-12-28(13-11-27)23(29)17-8-6-5-7-9-17/h5-9H,4,10-14,16H2,1-3H3.
What are the key properties of 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzoylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 657610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).