1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile

C21H20N4 — CID 155980885

IUPAC1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile
SMILESCc1nnc(N2CCC(C#N)(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C21H20N4/c1-16-18-9-5-6-10-19(18)20(24-23-16)25-13-11-21(15-22,12-14-25)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3
InChIKeyGSRDJKPVFMNAID-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.00
Rot. Bonds2

About 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile

1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile (PubChem CID 155980885) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile
PubChem CID155980885
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile
SMILESCc1nnc(N2CCC(C#N)(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C21H20N4/c1-16-18-9-5-6-10-19(18)20(24-23-16)25-13-11-21(15-22,12-14-25)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3
InChIKeyGSRDJKPVFMNAID-UHFFFAOYSA-N
XLogP4.00
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile (CID 155980885) is 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile is Cc1nnc(N2CCC(C#N)(c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile?
The InChIKey is GSRDJKPVFMNAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-16-18-9-5-6-10-19(18)20(24-23-16)25-13-11-21(15-22,12-14-25)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3.
What are the key properties of 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile?
1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphthalazin-1-yl)-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 155980885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).