4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile

C27H24N4O — CID 22641484

IUPAC4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(N2CCC(c3ccncc3)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C27H24N4O/c1-19-14-27(31-13-10-23(17-31)22-8-11-29-12-9-22)25-7-6-24(15-26(25)30-19)32-18-21-4-2-20(16-28)3-5-21/h2-9,11-12,14-15,23H,10,13,17-18H2,1H3
InChIKeySYEYMDFOZAIIMO-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.38
Rot. Bonds5

About 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile

4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile (PubChem CID 22641484) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
PubChem CID22641484
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(N2CCC(c3ccncc3)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C27H24N4O/c1-19-14-27(31-13-10-23(17-31)22-8-11-29-12-9-22)25-7-6-24(15-26(25)30-19)32-18-21-4-2-20(16-28)3-5-21/h2-9,11-12,14-15,23H,10,13,17-18H2,1H3
InChIKeySYEYMDFOZAIIMO-UHFFFAOYSA-N
XLogP5.38
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile (CID 22641484) is 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile is Cc1cc(N2CCC(c3ccncc3)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1.
What is the InChIKey of 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile?
The InChIKey is SYEYMDFOZAIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c1-19-14-27(31-13-10-23(17-31)22-8-11-29-12-9-22)25-7-6-24(15-26(25)30-19)32-18-21-4-2-20(16-28)3-5-21/h2-9,11-12,14-15,23H,10,13,17-18H2,1H3.
What are the key properties of 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile?
4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 22641484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).