5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol

C26H32N4O — CID 141177485

IUPAC5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol
SMILESCN1CCN(c2ccc(NC=C3CN=Cc4ccc(C=CCCCO)cc43)cc2)CC1
InChIInChI=1S/C26H32N4O/c1-29-12-14-30(15-13-29)25-10-8-24(9-11-25)28-20-23-19-27-18-22-7-6-21(17-26(22)23)5-3-2-4-16-31/h3,5-11,17-18,20,28,31H,2,4,12-16,19H2,1H3
InChIKeyNOYZWDIMOKOFIV-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.11
Rot. Bonds7

About 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol

5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol (PubChem CID 141177485) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol.

Molecular Properties

Compound Name5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol
PubChem CID141177485
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol
SMILESCN1CCN(c2ccc(NC=C3CN=Cc4ccc(C=CCCCO)cc43)cc2)CC1
InChIInChI=1S/C26H32N4O/c1-29-12-14-30(15-13-29)25-10-8-24(9-11-25)28-20-23-19-27-18-22-7-6-21(17-26(22)23)5-3-2-4-16-31/h3,5-11,17-18,20,28,31H,2,4,12-16,19H2,1H3
InChIKeyNOYZWDIMOKOFIV-UHFFFAOYSA-N
XLogP4.11
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol with MolForge

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Related Compounds

N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline
CID 141177356
N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline
CID 141177542
N-[(Z)-[6-(furan-3-yl)-3H-isoquinolin-4-ylidene]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 141177346
N-[(Z)-[6-(furan-3-yl)-3H-isoquinolin-4-ylidene]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 141177532
(E)-3-[3-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-amine
CID 117335129
1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 69151582
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
5-(indazol-5-ylidenemethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-imidazol-4-ol
CID 174106389
(E)-5-(4-bromophenyl)pent-4-en-1-ol
CID 125476548
1-(4-but-1-enylphenyl)aziridine
CID 154114150
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol?
The IUPAC name of 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol (CID 141177485) is 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol.
What is the SMILES notation for 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol?
The canonical SMILES for 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol is CN1CCN(c2ccc(NC=C3CN=Cc4ccc(C=CCCCO)cc43)cc2)CC1.
What is the InChIKey of 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol?
The InChIKey is NOYZWDIMOKOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-29-12-14-30(15-13-29)25-10-8-24(9-11-25)28-20-23-19-27-18-22-7-6-21(17-26(22)23)5-3-2-4-16-31/h3,5-11,17-18,20,28,31H,2,4,12-16,19H2,1H3.
What are the key properties of 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol?
5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol has a molecular weight of 416.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol is sourced from PubChem (CID 141177485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).