methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate

C18H21BrN2O3 — CID 133399422

IUPACmethyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCCC(OC)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H21BrN2O3/c1-23-13-5-3-4-12(9-13)20-16-10-17(18(22)24-2)21-15-7-6-11(19)8-14(15)16/h6-8,10,12-13H,3-5,9H2,1-2H3,(H,20,21)
InChIKeyXRZCXMOVNPMYTG-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.15
Rot. Bonds4

About methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate (PubChem CID 133399422) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
PubChem CID133399422
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Namemethyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCCC(OC)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H21BrN2O3/c1-23-13-5-3-4-12(9-13)20-16-10-17(18(22)24-2)21-15-7-6-11(19)8-14(15)16/h6-8,10,12-13H,3-5,9H2,1-2H3,(H,20,21)
InChIKeyXRZCXMOVNPMYTG-UHFFFAOYSA-N
XLogP4.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
6-bromo-N-(3-methoxycyclohexyl)quinazolin-4-amine
CID 133399430
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467629
methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
CID 133399159
4-[(3-methoxycyclohexyl)amino]quinoline-2-carbonitrile
CID 133399438
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
3-bromo-5-chloro-2-methoxy-N-(3-methoxycyclohexyl)aniline
CID 106871703
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
CID 133317795
methyl 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate (CID 133399422) is methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate is COC(=O)c1cc(NC2CCCC(OC)C2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate?
The InChIKey is XRZCXMOVNPMYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-23-13-5-3-4-12(9-13)20-16-10-17(18(22)24-2)21-15-7-6-11(19)8-14(15)16/h6-8,10,12-13H,3-5,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133399422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).