3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

C25H29N5O — CID 146074633

IUPAC3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H29N5O/c26-21-24-25(9-6-12-27-24)30-14-10-23(11-15-30)31-20-5-4-13-28-16-18-29(19-17-28)22-7-2-1-3-8-22/h1-3,6-9,12,23H,10-11,13-20H2
InChIKeyGTVRSOUWZWWXJU-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 146074633) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID146074633
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H29N5O/c26-21-24-25(9-6-12-27-24)30-14-10-23(11-15-30)31-20-5-4-13-28-16-18-29(19-17-28)22-7-2-1-3-8-22/h1-3,6-9,12,23H,10-11,13-20H2
InChIKeyGTVRSOUWZWWXJU-UHFFFAOYSA-N
XLogP2.76
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (CID 146074633) is 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is GTVRSOUWZWWXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c26-21-24-25(9-6-12-27-24)30-14-10-23(11-15-30)31-20-5-4-13-28-16-18-29(19-17-28)22-7-2-1-3-8-22/h1-3,6-9,12,23H,10-11,13-20H2.
What are the key properties of 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 146074633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).