methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate

C19H22BrN3O3 — CID 133342289

IUPACmethyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CC(=O)N(C(C)(C)C)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)23-10-12(8-17(23)24)21-15-9-16(18(25)26-4)22-14-6-5-11(20)7-13(14)15/h5-7,9,12H,8,10H2,1-4H3,(H,21,22)
InChIKeyXWQNECLBYOYDHV-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.60
Rot. Bonds3

About methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate (PubChem CID 133342289) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
PubChem CID133342289
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Namemethyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CC(=O)N(C(C)(C)C)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)23-10-12(8-17(23)24)21-15-9-16(18(25)26-4)22-14-6-5-11(20)7-13(14)15/h5-7,9,12H,8,10H2,1-4H3,(H,21,22)
InChIKeyXWQNECLBYOYDHV-UHFFFAOYSA-N
XLogP3.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)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-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
CID 133399159
methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
CID 166382391
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
CID 133317795
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
5-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]pyrazine-2-carboxylic acid
CID 122054120

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate (CID 133342289) is methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate is COC(=O)c1cc(NC2CC(=O)N(C(C)(C)C)C2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate?
The InChIKey is XWQNECLBYOYDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-19(2,3)23-10-12(8-17(23)24)21-15-9-16(18(25)26-4)22-14-6-5-11(20)7-13(14)15/h5-7,9,12H,8,10H2,1-4H3,(H,21,22).
What are the key properties of methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133342289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).