4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride

C28H29ClN4O2 — CID 56595417

IUPAC4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-34-27-5-2-4-23(28(27)33)19-30-13-3-14-31-25-12-15-32-26-17-22(10-11-24(25)26)16-20-6-8-21(18-29)9-7-20;/h2,4-12,15,17,30,33H,3,13-14,16,19H2,1H3,(H,31,32);1H
InChIKeyYZVJLCOMDZBSTP-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.43
Rot. Bonds10

About 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride

4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride (PubChem CID 56595417) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
PubChem CID56595417
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-34-27-5-2-4-23(28(27)33)19-30-13-3-14-31-25-12-15-32-26-17-22(10-11-24(25)26)16-20-6-8-21(18-29)9-7-20;/h2,4-12,15,17,30,33H,3,13-14,16,19H2,1H3,(H,31,32);1H
InChIKeyYZVJLCOMDZBSTP-UHFFFAOYSA-N
XLogP5.43
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 162444675
2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 56594076
2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol;hydrochloride
CID 56594877
2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
CID 56595153
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenyl)quinolin-4-yl]propane-1,3-diamine
CID 56594357
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
CID 56595537
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
N'-(7-chloroquinolin-4-yl)-N-[(4-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 71761858
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60918198
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60889745
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride (CID 56595417) is 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride is COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O.Cl.
What is the InChIKey of 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is YZVJLCOMDZBSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.ClH/c1-34-27-5-2-4-23(28(27)33)19-30-13-3-14-31-25-12-15-32-26-17-22(10-11-24(25)26)16-20-6-8-21(18-29)9-7-20;/h2,4-12,15,17,30,33H,3,13-14,16,19H2,1H3,(H,31,32);1H.
What are the key properties of 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride?
4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 56595417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).