6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one

C26H29N3O3 — CID 66683433

IUPAC6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(-c2cnco2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-4-2-13-28(19)14-3-15-31-23-10-11-24-21(16-23)7-12-26(30)29(24)22-8-5-20(6-9-22)25-17-27-18-32-25/h5-6,8-11,16-19H,2-4,7,12-15H2,1H3/t19-/m1/s1
InChIKeyDOZFLBWJVOFSFI-LJQANCHMSA-N
MW431.54 g/mol
LogP5.21
Rot. Bonds7

About 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one

6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 66683433) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one
PubChem CID66683433
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(-c2cnco2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-4-2-13-28(19)14-3-15-31-23-10-11-24-21(16-23)7-12-26(30)29(24)22-8-5-20(6-9-22)25-17-27-18-32-25/h5-6,8-11,16-19H,2-4,7,12-15H2,1H3/t19-/m1/s1
InChIKeyDOZFLBWJVOFSFI-LJQANCHMSA-N
XLogP5.21
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one (CID 66683433) is 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(=O)N2c1ccc(-c2cnco2)cc1.
What is the InChIKey of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one?
The InChIKey is DOZFLBWJVOFSFI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19-4-2-13-28(19)14-3-15-31-23-10-11-24-21(16-23)7-12-26(30)29(24)22-8-5-20(6-9-22)25-17-27-18-32-25/h5-6,8-11,16-19H,2-4,7,12-15H2,1H3/t19-/m1/s1.
What are the key properties of 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one?
6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 431.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-1-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66683433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).