4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide

C18H22BrN3O2 — CID 133430557

IUPAC4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
SMILESCc1nc2ccc(Br)cc2c(NCC2(C(N)=O)CCOCC2)c1C
InChIInChI=1S/C18H22BrN3O2/c1-11-12(2)22-15-4-3-13(19)9-14(15)16(11)21-10-18(17(20)23)5-7-24-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyYXUVIQBLXWPXTJ-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.31
Rot. Bonds4

About 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide

4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide (PubChem CID 133430557) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
PubChem CID133430557
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
SMILESCc1nc2ccc(Br)cc2c(NCC2(C(N)=O)CCOCC2)c1C
InChIInChI=1S/C18H22BrN3O2/c1-11-12(2)22-15-4-3-13(19)9-14(15)16(11)21-10-18(17(20)23)5-7-24-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyYXUVIQBLXWPXTJ-UHFFFAOYSA-N
XLogP3.31
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide (CID 133430557) is 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide is Cc1nc2ccc(Br)cc2c(NCC2(C(N)=O)CCOCC2)c1C.
What is the InChIKey of 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide?
The InChIKey is YXUVIQBLXWPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11-12(2)22-15-4-3-13(19)9-14(15)16(11)21-10-18(17(20)23)5-7-24-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide?
4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide has a molecular weight of 392.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-2,3-dimethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 133430557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).