6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one

C25H26N4O4 — CID 118224730

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one
SMILESCOc1cc2c(ccc(=O)n2Cc2ccc(N3CCC(O)C3)cn2)cc1-c1c(C)noc1C
InChIInChI=1S/C25H26N4O4/c1-15-25(16(2)33-27-15)21-10-17-4-7-24(31)29(22(17)11-23(21)32-3)13-18-5-6-19(12-26-18)28-9-8-20(30)14-28/h4-7,10-12,20,30H,8-9,13-14H2,1-3H3
InChIKeySHZKPBLWFXRUTL-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.30
Rot. Bonds5

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one

6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one (PubChem CID 118224730) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one
PubChem CID118224730
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one
SMILESCOc1cc2c(ccc(=O)n2Cc2ccc(N3CCC(O)C3)cn2)cc1-c1c(C)noc1C
InChIInChI=1S/C25H26N4O4/c1-15-25(16(2)33-27-15)21-10-17-4-7-24(31)29(22(17)11-23(21)32-3)13-18-5-6-19(12-26-18)28-9-8-20(30)14-28/h4-7,10-12,20,30H,8-9,13-14H2,1-3H3
InChIKeySHZKPBLWFXRUTL-UHFFFAOYSA-N
XLogP3.30
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one (CID 118224730) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one is COc1cc2c(ccc(=O)n2Cc2ccc(N3CCC(O)C3)cn2)cc1-c1c(C)noc1C.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one?
The InChIKey is SHZKPBLWFXRUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-25(16(2)33-27-15)21-10-17-4-7-24(31)29(22(17)11-23(21)32-3)13-18-5-6-19(12-26-18)28-9-8-20(30)14-28/h4-7,10-12,20,30H,8-9,13-14H2,1-3H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one has a molecular weight of 446.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[5-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]methyl]-7-methoxyquinolin-2-one is sourced from PubChem (CID 118224730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).