5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile

C20H26N4O2 — CID 154767308

IUPAC5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile
SMILESCC1=CCCN(C(=O)C(CNc2ccc(C#N)nc2)C2CCOCC2)C1
InChIInChI=1S/C20H26N4O2/c1-15-3-2-8-24(14-15)20(25)19(16-6-9-26-10-7-16)13-23-18-5-4-17(11-21)22-12-18/h3-5,12,16,19,23H,2,6-10,13-14H2,1H3
InChIKeyCZKNQGWNUNLBDW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.59
Rot. Bonds5

About 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile

5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile (PubChem CID 154767308) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile
PubChem CID154767308
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile
SMILESCC1=CCCN(C(=O)C(CNc2ccc(C#N)nc2)C2CCOCC2)C1
InChIInChI=1S/C20H26N4O2/c1-15-3-2-8-24(14-15)20(25)19(16-6-9-26-10-7-16)13-23-18-5-4-17(11-21)22-12-18/h3-5,12,16,19,23H,2,6-10,13-14H2,1H3
InChIKeyCZKNQGWNUNLBDW-UHFFFAOYSA-N
XLogP2.59
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile (CID 154767308) is 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile is CC1=CCCN(C(=O)C(CNc2ccc(C#N)nc2)C2CCOCC2)C1.
What is the InChIKey of 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile?
The InChIKey is CZKNQGWNUNLBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-3-2-8-24(14-15)20(25)19(16-6-9-26-10-7-16)13-23-18-5-4-17(11-21)22-12-18/h3-5,12,16,19,23H,2,6-10,13-14H2,1H3.
What are the key properties of 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile?
5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-(oxan-4-yl)-3-oxopropyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 154767308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).