4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one

C25H28N2O3 — CID 58460367

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCOc4ccccc43)cccc2n1
InChIInChI=1S/C25H28N2O3/c1-16-13-19(26)24-20(27-16)8-6-10-22(24)30-15-25(2,3)23(28)14-17-11-12-29-21-9-5-4-7-18(17)21/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,26,27)
InChIKeyZISOTTKTLOUQQC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.06
Rot. Bonds6

About 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one

4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one (PubChem CID 58460367) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one
PubChem CID58460367
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCOc4ccccc43)cccc2n1
InChIInChI=1S/C25H28N2O3/c1-16-13-19(26)24-20(27-16)8-6-10-22(24)30-15-25(2,3)23(28)14-17-11-12-29-21-9-5-4-7-18(17)21/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,26,27)
InChIKeyZISOTTKTLOUQQC-UHFFFAOYSA-N
XLogP5.06
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one (CID 58460367) is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one is Cc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCOc4ccccc43)cccc2n1.
What is the InChIKey of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one?
The InChIKey is ZISOTTKTLOUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-13-19(26)24-20(27-16)8-6-10-22(24)30-15-25(2,3)23(28)14-17-11-12-29-21-9-5-4-7-18(17)21/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,26,27).
What are the key properties of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one?
4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one has a molecular weight of 404.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-(3,4-dihydro-2H-chromen-4-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58460367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).