2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

C27H27FN4O3 — CID 101468621

IUPAC2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccc3cc(F)ccc3n2)c1O
InChIInChI=1S/C27H27FN4O3/c1-27(2,3)24-14-23(32(34)35)13-19(26(24)33)15-31(16-21-6-4-5-11-29-21)17-22-9-7-18-12-20(28)8-10-25(18)30-22/h4-14,33H,15-17H2,1-3H3
InChIKeyMFUQBZJACLKRLF-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.88
Rot. Bonds7

About 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 101468621) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID101468621
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccc3cc(F)ccc3n2)c1O
InChIInChI=1S/C27H27FN4O3/c1-27(2,3)24-14-23(32(34)35)13-19(26(24)33)15-31(16-21-6-4-5-11-29-21)17-22-9-7-18-12-20(28)8-10-25(18)30-22/h4-14,33H,15-17H2,1-3H3
InChIKeyMFUQBZJACLKRLF-UHFFFAOYSA-N
XLogP5.88
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 101468621) is 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is CC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccc3cc(F)ccc3n2)c1O.
What is the InChIKey of 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is MFUQBZJACLKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-27(2,3)24-14-23(32(34)35)13-19(26(24)33)15-31(16-21-6-4-5-11-29-21)17-22-9-7-18-12-20(28)8-10-25(18)30-22/h4-14,33H,15-17H2,1-3H3.
What are the key properties of 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 474.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(6-fluoroquinolin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 101468621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).