(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

C26H27N3O4 — CID 108764413

IUPAC(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
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCCO5)CC3)nc12
InChIInChI=1S/C26H27N3O4/c1-18-16-24(27-26-20(18)4-3-5-22(26)31-2)28-10-12-29(13-11-28)25(30)9-7-19-6-8-21-23(17-19)33-15-14-32-21/h3-9,16-17H,10-15H2,1-2H3/b9-7-
InChIKeyQCFYKZSVHTXBIM-CLFYSBASSA-N
MW445.52 g/mol
LogP3.69
Rot. Bonds4

About (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

(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 (PubChem CID 108764413) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID108764413
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(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
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCCO5)CC3)nc12
InChIInChI=1S/C26H27N3O4/c1-18-16-24(27-26-20(18)4-3-5-22(26)31-2)28-10-12-29(13-11-28)25(30)9-7-19-6-8-21-23(17-19)33-15-14-32-21/h3-9,16-17H,10-15H2,1-2H3/b9-7-
InChIKeyQCFYKZSVHTXBIM-CLFYSBASSA-N
XLogP3.69
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

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
[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108754779
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108741817
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c(C)cc(N3CCN(C(=O)/C=C\c4ccc5c(c4)OCCO5)CC3)nc12.
What is the InChIKey of (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?
The InChIKey is QCFYKZSVHTXBIM-CLFYSBASSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-16-24(27-26-20(18)4-3-5-22(26)31-2)28-10-12-29(13-11-28)25(30)9-7-19-6-8-21-23(17-19)33-15-14-32-21/h3-9,16-17H,10-15H2,1-2H3/b9-7-.
What are the key properties of (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?
(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 has a molecular weight of 445.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 108764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).