(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one

C33H35N3O5 — CID 45028672

IUPAC(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)ccc1OCCCN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C33H35N3O5/c1-23-26-8-4-5-9-27(26)34-24(2)32(23)28(37)13-11-25-12-14-29(31(22-25)39-3)40-21-7-15-35-16-18-36(19-17-35)33(38)30-10-6-20-41-30/h4-6,8-14,20,22H,7,15-19,21H2,1-3H3/b13-11+
InChIKeyUYYMAVPDWLUQSU-ACCUITESSA-N
MW553.66 g/mol
LogP5.58
Rot. Bonds10

About (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one

(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 45028672) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one
PubChem CID45028672
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)ccc1OCCCN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C33H35N3O5/c1-23-26-8-4-5-9-27(26)34-24(2)32(23)28(37)13-11-25-12-14-29(31(22-25)39-3)40-21-7-15-35-16-18-36(19-17-35)33(38)30-10-6-20-41-30/h4-6,8-14,20,22H,7,15-19,21H2,1-3H3/b13-11+
InChIKeyUYYMAVPDWLUQSU-ACCUITESSA-N
XLogP5.58
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 45028667
ethyl 2-[4-[(E)-3-(2,4-dimethylquinolin-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 56969740
(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 71764534
ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 110397663
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
furan-2-yl-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366521
[4-[3-(3-fluoro-4-methoxyphenyl)propyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 86804160
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one (CID 45028672) is (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)ccc1OCCCN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is UYYMAVPDWLUQSU-ACCUITESSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-23-26-8-4-5-9-27(26)34-24(2)32(23)28(37)13-11-25-12-14-29(31(22-25)39-3)40-21-7-15-35-16-18-36(19-17-35)33(38)30-10-6-20-41-30/h4-6,8-14,20,22H,7,15-19,21H2,1-3H3/b13-11+.
What are the key properties of (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one?
(E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 553.66 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethylquinolin-3-yl)-3-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 45028672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).