N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide

C20H22N4O9 — CID 78358292

IUPACN-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c([C@H]2CC(O)[C@@H](CO)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O9/c1-11(26)21-19-15(24(30)31)8-14(17-9-16(27)18(10-25)33-17)20(22-19)32-7-6-12-2-4-13(5-3-12)23(28)29/h2-5,8,16-18,25,27H,6-7,9-10H2,1H3,(H,21,22,26)/t16?,17-,18-/m1/s1
InChIKeyFOHXRMZLXNXZFZ-UKKPGEIXSA-N
MW462.42 g/mol
LogP1.66
Rot. Bonds9

About N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide

N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide (PubChem CID 78358292) has the molecular formula C20H22N4O9 and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide
PubChem CID78358292
Molecular FormulaC20H22N4O9
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC NameN-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c([C@H]2CC(O)[C@@H](CO)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O9/c1-11(26)21-19-15(24(30)31)8-14(17-9-16(27)18(10-25)33-17)20(22-19)32-7-6-12-2-4-13(5-3-12)23(28)29/h2-5,8,16-18,25,27H,6-7,9-10H2,1H3,(H,21,22,26)/t16?,17-,18-/m1/s1
InChIKeyFOHXRMZLXNXZFZ-UKKPGEIXSA-N
XLogP1.66
TPSA187.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide (CID 78358292) is N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide is CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c([C@H]2CC(O)[C@@H](CO)O2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide?
The InChIKey is FOHXRMZLXNXZFZ-UKKPGEIXSA-N. The full InChI is InChI=1S/C20H22N4O9/c1-11(26)21-19-15(24(30)31)8-14(17-9-16(27)18(10-25)33-17)20(22-19)32-7-6-12-2-4-13(5-3-12)23(28)29/h2-5,8,16-18,25,27H,6-7,9-10H2,1H3,(H,21,22,26)/t16?,17-,18-/m1/s1.
What are the key properties of N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide?
N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide has a molecular weight of 462.42 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 78358292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).