[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C27H29N3O4 — CID 108754779

IUPAC[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)ccc1OC(C)=O
InChIInChI=1S/C27H29N3O4/c1-18-6-5-7-22-19(2)16-25(28-27(18)22)29-12-14-30(15-13-29)26(32)11-9-21-8-10-23(34-20(3)31)24(17-21)33-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+
InChIKeyVUCQCPARZYROCS-PKNBQFBNSA-N
MW459.55 g/mol
LogP4.15
Rot. Bonds5

About [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 108754779) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID108754779
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)ccc1OC(C)=O
InChIInChI=1S/C27H29N3O4/c1-18-6-5-7-22-19(2)16-25(28-27(18)22)29-12-14-30(15-13-29)26(32)11-9-21-8-10-23(34-20(3)31)24(17-21)33-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+
InChIKeyVUCQCPARZYROCS-PKNBQFBNSA-N
XLogP4.15
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
CID 108764421
(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
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
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
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 108754779) is [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is VUCQCPARZYROCS-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-6-5-7-22-19(2)16-25(28-27(18)22)29-12-14-30(15-13-29)26(32)11-9-21-8-10-23(34-20(3)31)24(17-21)33-4/h5-11,16-17H,12-15H2,1-4H3/b11-9+.
What are the key properties of [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 459.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108754779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).