methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate

C23H18N4O4 — CID 139659536

IUPACmethyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2cc(CNc3ncccc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C23H18N4O4/c1-31-23(28)18-6-3-2-5-17(18)20-11-9-16-13-15(8-10-19(16)26-20)14-25-22-21(27(29)30)7-4-12-24-22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyAORQRRWKVAFPKP-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.60
Rot. Bonds6

About methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate

methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate (PubChem CID 139659536) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate
PubChem CID139659536
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namemethyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2cc(CNc3ncccc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C23H18N4O4/c1-31-23(28)18-6-3-2-5-17(18)20-11-9-16-13-15(8-10-19(16)26-20)14-25-22-21(27(29)30)7-4-12-24-22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyAORQRRWKVAFPKP-UHFFFAOYSA-N
XLogP4.60
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate?
The IUPAC name of methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate (CID 139659536) is methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate?
The canonical SMILES for methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc2cc(CNc3ncccc3[N+](=O)[O-])ccc2n1.
What is the InChIKey of methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate?
The InChIKey is AORQRRWKVAFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-31-23(28)18-6-3-2-5-17(18)20-11-9-16-13-15(8-10-19(16)26-20)14-25-22-21(27(29)30)7-4-12-24-22/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate?
methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate is sourced from PubChem (CID 139659536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).