6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H30N4O2 — CID 1002206

IUPAC6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C25H30N4O2/c1-17(2)22-21-16-31-25(3,4)14-19(21)20(15-26)23(27-22)28-10-12-29(13-11-28)24(30)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3
InChIKeyLMMSCJMQRKXZQB-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.89
Rot. Bonds3

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

6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1002206) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1002206
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C25H30N4O2/c1-17(2)22-21-16-31-25(3,4)14-19(21)20(15-26)23(27-22)28-10-12-29(13-11-28)24(30)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3
InChIKeyLMMSCJMQRKXZQB-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 1002206) is 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is LMMSCJMQRKXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17(2)22-21-16-31-25(3,4)14-19(21)20(15-26)23(27-22)28-10-12-29(13-11-28)24(30)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3.
What are the key properties of 6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-(4-benzoylpiperazin-1-yl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 3.89, 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)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1002206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).