N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide

C21H19N3O5 — CID 95158004

IUPACN-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide
SMILESC[C@H](Oc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cn1)c1ccccc1
InChIInChI=1S/C21H19N3O5/c1-14(15-5-3-2-4-6-15)29-20-10-7-16(12-22-20)21(26)23-13-17-11-18(24(27)28)8-9-19(17)25/h2-12,14,25H,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyGDKYDDVUXQPBQM-AWEZNQCLSA-N
MW393.40 g/mol
LogP3.77
Rot. Bonds7

About N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide (PubChem CID 95158004) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide
PubChem CID95158004
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide
SMILESC[C@H](Oc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cn1)c1ccccc1
InChIInChI=1S/C21H19N3O5/c1-14(15-5-3-2-4-6-15)29-20-10-7-16(12-22-20)21(26)23-13-17-11-18(24(27)28)8-9-19(17)25/h2-12,14,25H,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyGDKYDDVUXQPBQM-AWEZNQCLSA-N
XLogP3.77
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide (CID 95158004) is N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide is C[C@H](Oc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cn1)c1ccccc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide?
The InChIKey is GDKYDDVUXQPBQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-14(15-5-3-2-4-6-15)29-20-10-7-16(12-22-20)21(26)23-13-17-11-18(24(27)28)8-9-19(17)25/h2-12,14,25H,13H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 95158004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).