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

C24H27N3O2 — CID 91065731

IUPAC4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC(c1ccc(C#N)cc1)C(=O)N2
InChIInChI=1S/C24H27N3O2/c1-17-4-2-11-27(17)12-3-13-29-21-9-10-23-20(14-21)15-22(24(28)26-23)19-7-5-18(16-25)6-8-19/h5-10,14,17,22H,2-4,11-13,15H2,1H3,(H,26,28)/t17-,22?/m1/s1
InChIKeySHYWXYLOJWJTIH-PLEWWHCXSA-N
MW389.50 g/mol
LogP4.09
Rot. Bonds6

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

4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile (PubChem CID 91065731) 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-dihydro-1H-quinolin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile
PubChem CID91065731
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC(c1ccc(C#N)cc1)C(=O)N2
InChIInChI=1S/C24H27N3O2/c1-17-4-2-11-27(17)12-3-13-29-21-9-10-23-20(14-21)15-22(24(28)26-23)19-7-5-18(16-25)6-8-19/h5-10,14,17,22H,2-4,11-13,15H2,1H3,(H,26,28)/t17-,22?/m1/s1
InChIKeySHYWXYLOJWJTIH-PLEWWHCXSA-N
XLogP4.09
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-dihydro-1H-quinolin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile (CID 91065731) is 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC(c1ccc(C#N)cc1)C(=O)N2.
What is the InChIKey of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile?
The InChIKey is SHYWXYLOJWJTIH-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-4-2-11-27(17)12-3-13-29-21-9-10-23-20(14-21)15-22(24(28)26-23)19-7-5-18(16-25)6-8-19/h5-10,14,17,22H,2-4,11-13,15H2,1H3,(H,26,28)/t17-,22?/m1/s1.
What are the key properties of 4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile?
4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 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-dihydro-1H-quinolin-3-yl]benzonitrile is sourced from PubChem (CID 91065731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).