6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H28N4O — CID 657552

IUPAC6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C23H28N4O/c1-17-21-16-28-23(2,3)13-19(21)20(14-24)22(25-17)27-11-9-26(10-12-27)15-18-7-5-4-6-8-18/h4-8H,9-13,15-16H2,1-3H3
InChIKeyCHWNQKIZEDLWAC-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.44
Rot. Bonds3

About 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 657552) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID657552
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C23H28N4O/c1-17-21-16-28-23(2,3)13-19(21)20(14-24)22(25-17)27-11-9-26(10-12-27)15-18-7-5-4-6-8-18/h4-8H,9-13,15-16H2,1-3H3
InChIKeyCHWNQKIZEDLWAC-UHFFFAOYSA-N
XLogP3.44
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 657552) is 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is CHWNQKIZEDLWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-21-16-28-23(2,3)13-19(21)20(14-24)22(25-17)27-11-9-26(10-12-27)15-18-7-5-4-6-8-18/h4-8H,9-13,15-16H2,1-3H3.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 657552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).