6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid

C17H19BrN2O3 — CID 142745252

IUPAC6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid
SMILESCCc1nc2ccc(Br)cc2c(NC2CCOCC2)c1C(=O)O
InChIInChI=1S/C17H19BrN2O3/c1-2-13-15(17(21)22)16(19-11-5-7-23-8-6-11)12-9-10(18)3-4-14(12)20-13/h3-4,9,11H,2,5-8H2,1H3,(H,19,20)(H,21,22)
InChIKeySVROJRMHLLXDGV-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.85
Rot. Bonds4

About 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid

6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid (PubChem CID 142745252) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid
PubChem CID142745252
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid
SMILESCCc1nc2ccc(Br)cc2c(NC2CCOCC2)c1C(=O)O
InChIInChI=1S/C17H19BrN2O3/c1-2-13-15(17(21)22)16(19-11-5-7-23-8-6-11)12-9-10(18)3-4-14(12)20-13/h3-4,9,11H,2,5-8H2,1H3,(H,19,20)(H,21,22)
InChIKeySVROJRMHLLXDGV-UHFFFAOYSA-N
XLogP3.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid
CID 138490479
2-[6-bromo-4-(cyclopropylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432865
[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]azanide;tungsten
CID 140522534
6-bromo-4-chloro-2-ethyl-3-[(4-fluoropiperidin-1-yl)methyl]quinoline
CID 138637243
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
N-[(7-bromoquinoxalin-2-yl)methyl]oxane-4-carboxamide
CID 156694037
N-(4-bromo-2-ethylphenyl)oxane-4-carboxamide
CID 81003495
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
(3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 158495890
5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 43610482
N-(6-bromonaphthalen-2-yl)oxan-4-amine
CID 81260159

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid (CID 142745252) is 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid is CCc1nc2ccc(Br)cc2c(NC2CCOCC2)c1C(=O)O.
What is the InChIKey of 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid?
The InChIKey is SVROJRMHLLXDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-2-13-15(17(21)22)16(19-11-5-7-23-8-6-11)12-9-10(18)3-4-14(12)20-13/h3-4,9,11H,2,5-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid?
6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid has a molecular weight of 379.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 142745252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).