methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate

C19H22BrN3O2 — CID 133320083

IUPACmethyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
SMILESC=CCN1CCC(Nc2cc(C(=O)OC)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O2/c1-3-8-23-9-6-14(7-10-23)21-17-12-18(19(24)25-2)22-16-5-4-13(20)11-15(16)17/h3-5,11-12,14H,1,6-10H2,2H3,(H,21,22)
InChIKeyUIYROBROLCDUNI-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.85
Rot. Bonds5

About methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate (PubChem CID 133320083) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
PubChem CID133320083
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Namemethyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
SMILESC=CCN1CCC(Nc2cc(C(=O)OC)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H22BrN3O2/c1-3-8-23-9-6-14(7-10-23)21-17-12-18(19(24)25-2)22-16-5-4-13(20)11-15(16)17/h3-5,11-12,14H,1,6-10H2,2H3,(H,21,22)
InChIKeyUIYROBROLCDUNI-UHFFFAOYSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
CID 133317795
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 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470
N-(5-bromo-2-chlorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 63477729
methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
CID 165390431
6-[(1-prop-2-enylpiperidin-4-yl)carbamoyl]naphthalene-2-carboxylic acid
CID 167783469

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate (CID 133320083) is methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate is C=CCN1CCC(Nc2cc(C(=O)OC)nc3ccc(Br)cc23)CC1.
What is the InChIKey of methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The InChIKey is UIYROBROLCDUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-3-8-23-9-6-14(7-10-23)21-17-12-18(19(24)25-2)22-16-5-4-13(20)11-15(16)17/h3-5,11-12,14H,1,6-10H2,2H3,(H,21,22).
What are the key properties of methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate has a molecular weight of 404.31 g/mol, XLogP of 3.85, 5 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-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).