[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate

C27H29N3O5 — CID 108764421

IUPAC[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(OC)c4n3)CC2)ccc1OC(C)=O
InChIInChI=1S/C27H29N3O5/c1-18-16-25(28-27-21(18)6-5-7-23(27)33-3)29-12-14-30(15-13-29)26(32)11-9-20-8-10-22(35-19(2)31)24(17-20)34-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+
InChIKeyDFXIFLCSVSXDGY-PKNBQFBNSA-N
MW475.55 g/mol
LogP3.85
Rot. Bonds6

About [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 108764421) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID108764421
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(OC)c4n3)CC2)ccc1OC(C)=O
InChIInChI=1S/C27H29N3O5/c1-18-16-25(28-27-21(18)6-5-7-23(27)33-3)29-12-14-30(15-13-29)26(32)11-9-20-8-10-22(35-19(2)31)24(17-20)34-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+
InChIKeyDFXIFLCSVSXDGY-PKNBQFBNSA-N
XLogP3.85
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108754779
(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764414
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764413
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate (CID 108764421) is [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(OC)c4n3)CC2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is DFXIFLCSVSXDGY-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18-16-25(28-27-21(18)6-5-7-23(27)33-3)29-12-14-30(15-13-29)26(32)11-9-20-8-10-22(35-19(2)31)24(17-20)34-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+.
What are the key properties of [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 475.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 108764421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).