4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile

C24H27N3O2 — CID 46866127

IUPAC4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(C#N)cc1
InChIInChI=1S/C24H27N3O2/c1-18-4-2-13-26(18)14-3-15-29-22-10-11-23-20(16-22)7-12-24(28)27(23)21-8-5-19(17-25)6-9-21/h5-6,8-11,16,18H,2-4,7,12-15H2,1H3/t18-/m1/s1
InChIKeyCKLUCMNOSIDHKJ-GOSISDBHSA-N
MW389.50 g/mol
LogP4.42
Rot. Bonds6

About 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile

4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile (PubChem CID 46866127) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile
PubChem CID46866127
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(C#N)cc1
InChIInChI=1S/C24H27N3O2/c1-18-4-2-13-26(18)14-3-15-29-22-10-11-23-20(16-22)7-12-24(28)27(23)21-8-5-19(17-25)6-9-21/h5-6,8-11,16,18H,2-4,7,12-15H2,1H3/t18-/m1/s1
InChIKeyCKLUCMNOSIDHKJ-GOSISDBHSA-N
XLogP4.42
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile?
The IUPAC name of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile (CID 46866127) is 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile?
The InChIKey is CKLUCMNOSIDHKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18-4-2-13-26(18)14-3-15-29-22-10-11-23-20(16-22)7-12-24(28)27(23)21-8-5-19(17-25)6-9-21/h5-6,8-11,16,18H,2-4,7,12-15H2,1H3/t18-/m1/s1.
What are the key properties of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile?
4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile is sourced from PubChem (CID 46866127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).