(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one

C26H32N2O4 — CID 66492640

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3cc(CN(C)C)c(O)cc3C(C)=CC2(C)C)cc1OC
InChIInChI=1S/C26H32N2O4/c1-17-15-26(2,3)28(21-13-19(16-27(4)5)22(29)14-20(17)21)25(30)11-9-18-8-10-23(31-6)24(12-18)32-7/h8-15,29H,16H2,1-7H3/b11-9+
InChIKeyFFYZSTHWUADPBS-PKNBQFBNSA-N
MW436.55 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one (PubChem CID 66492640) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one
PubChem CID66492640
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2c3cc(CN(C)C)c(O)cc3C(C)=CC2(C)C)cc1OC
InChIInChI=1S/C26H32N2O4/c1-17-15-26(2,3)28(21-13-19(16-27(4)5)22(29)14-20(17)21)25(30)11-9-18-8-10-23(31-6)24(12-18)32-7/h8-15,29H,16H2,1-7H3/b11-9+
InChIKeyFFYZSTHWUADPBS-PKNBQFBNSA-N
XLogP4.71
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3896981
(E)-3-(4-methoxyphenyl)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one
CID 1106522
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 3124475
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 58697208
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one (CID 66492640) is (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2c3cc(CN(C)C)c(O)cc3C(C)=CC2(C)C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one?
The InChIKey is FFYZSTHWUADPBS-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17-15-26(2,3)28(21-13-19(16-27(4)5)22(29)14-20(17)21)25(30)11-9-18-8-10-23(31-6)24(12-18)32-7/h8-15,29H,16H2,1-7H3/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one has a molecular weight of 436.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 66492640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).