4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

C27H31N5O2 — CID 118610146

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCOCCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C27H31N5O2/c1-19-4-8-22(9-5-19)25-24(21-10-6-20(18-28)7-11-21)30-26(31-15-12-23(29)13-16-31)27(33)32(25)14-3-17-34-2/h4-11,23H,3,12-17,29H2,1-2H3
InChIKeyUKUKKXYXPNMZPY-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.72
Rot. Bonds7

About 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (PubChem CID 118610146) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
PubChem CID118610146
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCOCCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C27H31N5O2/c1-19-4-8-22(9-5-19)25-24(21-10-6-20(18-28)7-11-21)30-26(31-15-12-23(29)13-16-31)27(33)32(25)14-3-17-34-2/h4-11,23H,3,12-17,29H2,1-2H3
InChIKeyUKUKKXYXPNMZPY-UHFFFAOYSA-N
XLogP3.72
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (CID 118610146) is 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is COCCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)c1=O.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The InChIKey is UKUKKXYXPNMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-4-8-22(9-5-19)25-24(21-10-6-20(18-28)7-11-21)30-26(31-15-12-23(29)13-16-31)27(33)32(25)14-3-17-34-2/h4-11,23H,3,12-17,29H2,1-2H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-(3-methoxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118610146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).