4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C25H35N5O — CID 156856633

IUPAC4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H35N5O/c26-21-25(9-18-29(19-10-25)20-23-4-11-27-12-5-23)24(31)30-16-7-22(8-17-30)6-15-28-13-2-1-3-14-28/h4-5,7,11-12H,1-3,6,8-10,13-20H2
InChIKeyQMZJRXBNIXBJAG-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.22
Rot. Bonds6

About 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856633) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856633
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H35N5O/c26-21-25(9-18-29(19-10-25)20-23-4-11-27-12-5-23)24(31)30-16-7-22(8-17-30)6-15-28-13-2-1-3-14-28/h4-5,7,11-12H,1-3,6,8-10,13-20H2
InChIKeyQMZJRXBNIXBJAG-UHFFFAOYSA-N
XLogP3.22
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856633) is 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CC=C(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is QMZJRXBNIXBJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c26-21-25(9-18-29(19-10-25)20-23-4-11-27-12-5-23)24(31)30-16-7-22(8-17-30)6-15-28-13-2-1-3-14-28/h4-5,7,11-12H,1-3,6,8-10,13-20H2.
What are the key properties of 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 421.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).