4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol

C34H42N6O — CID 10886147

IUPAC4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCc1ccc(-c2cc(Nc3cc(CN4CCN(C)CC4)c(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C34H42N6O/c1-25-8-10-26(11-9-25)32-22-33(30-6-4-5-7-31(30)36-32)35-29-20-27(23-39-16-12-37(2)13-17-39)34(41)28(21-29)24-40-18-14-38(3)15-19-40/h4-11,20-22,41H,12-19,23-24H2,1-3H3,(H,35,36)
InChIKeyPXXLSTDOPVYDRM-UHFFFAOYSA-N
MW550.75 g/mol
LogP5.15
Rot. Bonds7

About 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol

4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 10886147) has the molecular formula C34H42N6O and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID10886147
Molecular FormulaC34H42N6O
Molecular Weight550.75 g/mol
Exact Mass550.34
IUPAC Name4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCc1ccc(-c2cc(Nc3cc(CN4CCN(C)CC4)c(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C34H42N6O/c1-25-8-10-26(11-9-25)32-22-33(30-6-4-5-7-31(30)36-32)35-29-20-27(23-39-16-12-37(2)13-17-39)34(41)28(21-29)24-40-18-14-38(3)15-19-40/h4-11,20-22,41H,12-19,23-24H2,1-3H3,(H,35,36)
InChIKeyPXXLSTDOPVYDRM-UHFFFAOYSA-N
XLogP5.15
TPSA58.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol (CID 10886147) is 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol is Cc1ccc(-c2cc(Nc3cc(CN4CCN(C)CC4)c(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is PXXLSTDOPVYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O/c1-25-8-10-26(11-9-25)32-22-33(30-6-4-5-7-31(30)36-32)35-29-20-27(23-39-16-12-37(2)13-17-39)34(41)28(21-29)24-40-18-14-38(3)15-19-40/h4-11,20-22,41H,12-19,23-24H2,1-3H3,(H,35,36).
What are the key properties of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 550.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 10886147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).