2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

C28H32N4O3 — CID 56593817

IUPAC2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O
InChIInChI=1S/C28H32N4O3/c1-32(2)21-8-5-9-22(17-21)35-23-11-12-24-25(13-16-31-26(24)18-23)30-15-6-14-29-19-20-7-4-10-27(34-3)28(20)33/h4-5,7-13,16-18,29,33H,6,14-15,19H2,1-3H3,(H,30,31)
InChIKeyRDAPASJUMUKOPM-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.40
Rot. Bonds11

About 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (PubChem CID 56593817) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
PubChem CID56593817
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O
InChIInChI=1S/C28H32N4O3/c1-32(2)21-8-5-9-22(17-21)35-23-11-12-24-25(13-16-31-26(24)18-23)30-15-6-14-29-19-20-7-4-10-27(34-3)28(20)33/h4-5,7-13,16-18,29,33H,6,14-15,19H2,1-3H3,(H,30,31)
InChIKeyRDAPASJUMUKOPM-UHFFFAOYSA-N
XLogP5.40
TPSA78.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (CID 56593817) is 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O.
What is the InChIKey of 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The InChIKey is RDAPASJUMUKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-32(2)21-8-5-9-22(17-21)35-23-11-12-24-25(13-16-31-26(24)18-23)30-15-6-14-29-19-20-7-4-10-27(34-3)28(20)33/h4-5,7-13,16-18,29,33H,6,14-15,19H2,1-3H3,(H,30,31).
What are the key properties of 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol has a molecular weight of 472.59 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 56593817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).