ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate

C16H17BrN2O3 — CID 118503001

IUPACethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NC1CC(O)C1
InChIInChI=1S/C16H17BrN2O3/c1-2-22-16(21)13-8-18-14-4-3-9(17)5-12(14)15(13)19-10-6-11(20)7-10/h3-5,8,10-11,20H,2,6-7H2,1H3,(H,18,19)
InChIKeyRXFPKVDEIDZPJR-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.11
Rot. Bonds4

About ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate

ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate (PubChem CID 118503001) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
PubChem CID118503001
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nameethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1NC1CC(O)C1
InChIInChI=1S/C16H17BrN2O3/c1-2-22-16(21)13-8-18-14-4-3-9(17)5-12(14)15(13)19-10-6-11(20)7-10/h3-5,8,10-11,20H,2,6-7H2,1H3,(H,18,19)
InChIKeyRXFPKVDEIDZPJR-UHFFFAOYSA-N
XLogP3.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-4-[(3-methoxycyclobutyl)amino]quinoline-3-carboxylate
CID 118500047
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 4-(cyclohexylamino)-6-ethoxyquinoline-3-carboxylate
CID 696570
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 6-bromo-4-(diethylamino)quinoline-3-carboxylate
CID 46397800
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 151614277
ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
ethyl 4-(2,6-dimethylanilino)-6-(dimethylcarbamoyl)quinoline-3-carboxylate
CID 25020285
[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate
CID 86692853

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate (CID 118503001) is ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1NC1CC(O)C1.
What is the InChIKey of ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate?
The InChIKey is RXFPKVDEIDZPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-2-22-16(21)13-8-18-14-4-3-9(17)5-12(14)15(13)19-10-6-11(20)7-10/h3-5,8,10-11,20H,2,6-7H2,1H3,(H,18,19).
What are the key properties of ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate?
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate is sourced from PubChem (CID 118503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).