1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

C23H23N3O2 — CID 70685766

IUPAC1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ncccc1Oc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1
InChIInChI=1S/C23H23N3O2/c1-16(2)10-13-26-14-11-20(21(15-24)23(26)27)18-6-8-19(9-7-18)28-22-5-4-12-25-17(22)3/h4-9,11-12,14,16H,10,13H2,1-3H3
InChIKeyOLOQWQIBORYMJO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.93
Rot. Bonds6

About 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 70685766) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID70685766
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ncccc1Oc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1
InChIInChI=1S/C23H23N3O2/c1-16(2)10-13-26-14-11-20(21(15-24)23(26)27)18-6-8-19(9-7-18)28-22-5-4-12-25-17(22)3/h4-9,11-12,14,16H,10,13H2,1-3H3
InChIKeyOLOQWQIBORYMJO-UHFFFAOYSA-N
XLogP4.93
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (CID 70685766) is 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is Cc1ncccc1Oc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1.
What is the InChIKey of 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is OLOQWQIBORYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16(2)10-13-26-14-11-20(21(15-24)23(26)27)18-6-8-19(9-7-18)28-22-5-4-12-25-17(22)3/h4-9,11-12,14,16H,10,13H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 70685766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).