3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide

C23H22BrN3O2 — CID 3266592

IUPAC3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc12
InChIInChI=1S/C23H22BrN3O2/c1-16-14-22(27-10-12-29-13-11-27)26-21-8-7-19(15-20(16)21)25-23(28)9-4-17-2-5-18(24)6-3-17/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyUJFNBDWHOASAAU-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.79
Rot. Bonds4

About 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide

3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide (PubChem CID 3266592) has the molecular formula C23H22BrN3O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide
PubChem CID3266592
Molecular FormulaC23H22BrN3O2
Molecular Weight452.35 g/mol
Exact Mass451.09
IUPAC Name3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc12
InChIInChI=1S/C23H22BrN3O2/c1-16-14-22(27-10-12-29-13-11-27)26-21-8-7-19(15-20(16)21)25-23(28)9-4-17-2-5-18(24)6-3-17/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyUJFNBDWHOASAAU-UHFFFAOYSA-N
XLogP4.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4662421
2-ethyl-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanamide
CID 46364051
1-(3-fluoro-4-methylphenyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)urea
CID 46288477
2-acetamido-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)acetamide
CID 5067109
(E)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 46505210
1-(4-bromophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 46280031
(E)-3-(furan-2-yl)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
CID 6248311
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)urea
CID 46288486
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)pyridine-2-carboxamide
CID 4662676
ethyl 2-[(4-methyl-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]acetate
CID 46288473
(E)-N-(2-morpholin-4-ylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10216600
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-2-(4-methylphenoxy)acetamide
CID 126478908

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide (CID 3266592) is 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide is Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc12.
What is the InChIKey of 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide?
The InChIKey is UJFNBDWHOASAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2/c1-16-14-22(27-10-12-29-13-11-27)26-21-8-7-19(15-20(16)21)25-23(28)9-4-17-2-5-18(24)6-3-17/h2-9,14-15H,10-13H2,1H3,(H,25,28).
What are the key properties of 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide?
3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide has a molecular weight of 452.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 3266592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).