2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol

C27H29N3O3 — CID 56594355

IUPAC2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-22-10-7-19(8-11-22)20-9-12-23-24(13-16-30-25(23)17-20)29-15-4-14-28-18-21-5-3-6-26(33-2)27(21)31/h3,5-13,16-17,28,31H,4,14-15,18H2,1-2H3,(H,29,30)
InChIKeyZZEKWOJGPASPDB-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.22
Rot. Bonds10

About 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol

2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol (PubChem CID 56594355) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol
PubChem CID56594355
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-22-10-7-19(8-11-22)20-9-12-23-24(13-16-30-25(23)17-20)29-15-4-14-28-18-21-5-3-6-26(33-2)27(21)31/h3,5-13,16-17,28,31H,4,14-15,18H2,1-2H3,(H,29,30)
InChIKeyZZEKWOJGPASPDB-UHFFFAOYSA-N
XLogP5.22
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol (CID 56594355) is 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol is COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1.
What is the InChIKey of 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The InChIKey is ZZEKWOJGPASPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-22-10-7-19(8-11-22)20-9-12-23-24(13-16-30-25(23)17-20)29-15-4-14-28-18-21-5-3-6-26(33-2)27(21)31/h3,5-13,16-17,28,31H,4,14-15,18H2,1-2H3,(H,29,30).
What are the key properties of 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol has a molecular weight of 443.55 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol is sourced from PubChem (CID 56594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).