[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C31H31N3O2 — CID 6105008

IUPAC[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C31H31N3O2/c1-23-29(27-12-6-7-13-28(27)32-30(23)25-14-16-26(36-2)17-15-25)31(35)34-21-19-33(20-22-34)18-8-11-24-9-4-3-5-10-24/h3-17H,18-22H2,1-2H3/b11-8+
InChIKeyUIAFHOWYWNINDY-DHZHZOJOSA-N
MW477.61 g/mol
LogP5.69
Rot. Bonds6

About [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6105008) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID6105008
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)cc1
InChIInChI=1S/C31H31N3O2/c1-23-29(27-12-6-7-13-28(27)32-30(23)25-14-16-26(36-2)17-15-25)31(35)34-21-19-33(20-22-34)18-8-11-24-9-4-3-5-10-24/h3-17H,18-22H2,1-2H3/b11-8+
InChIKeyUIAFHOWYWNINDY-DHZHZOJOSA-N
XLogP5.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4247332
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
CID 2965435
(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
CID 4080449
[2-(4-ethylphenyl)-3-methylquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1261265
(4-benzylpiperazin-1-yl)-[2-(4-chlorophenyl)-3-methylquinolin-4-yl]methanone
CID 1023261
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4023539
[1-(4-methoxyphenyl)pyrazol-3-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76869145
(3-methyl-2-phenylquinolin-4-yl)-morpholin-4-ylmethanone
CID 868745
[3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6093083
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
[2-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 46080290

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6105008) is [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2C)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is UIAFHOWYWNINDY-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-23-29(27-12-6-7-13-28(27)32-30(23)25-14-16-26(36-2)17-15-25)31(35)34-21-19-33(20-22-34)18-8-11-24-9-4-3-5-10-24/h3-17H,18-22H2,1-2H3/b11-8+.
What are the key properties of [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 477.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-3-methylquinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).