(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H26N6O6 — CID 176786820

IUPAC(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCC23CC(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)(C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H26N6O6/c20-23-22-11-1-2-12(13(3-11)25(30)31)21-9-18-6-19(7-18,8-18)10-24-4-15(27)17(29)16(28)14(24)5-26/h1-3,14-17,21,26-29H,4-10H2/t14-,15+,16-,17-,18?,19?/m1/s1
InChIKeyLBIAUHDJQWJPHF-LVFOMFCBSA-N
MW434.45 g/mol
LogP0.88
Rot. Bonds8

About (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 176786820) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID176786820
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCC23CC(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)(C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H26N6O6/c20-23-22-11-1-2-12(13(3-11)25(30)31)21-9-18-6-19(7-18,8-18)10-24-4-15(27)17(29)16(28)14(24)5-26/h1-3,14-17,21,26-29H,4-10H2/t14-,15+,16-,17-,18?,19?/m1/s1
InChIKeyLBIAUHDJQWJPHF-LVFOMFCBSA-N
XLogP0.88
TPSA188.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 176786820) is (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCC23CC(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)(C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is LBIAUHDJQWJPHF-LVFOMFCBSA-N. The full InChI is InChI=1S/C19H26N6O6/c20-23-22-11-1-2-12(13(3-11)25(30)31)21-9-18-6-19(7-18,8-18)10-24-4-15(27)17(29)16(28)14(24)5-26/h1-3,14-17,21,26-29H,4-10H2/t14-,15+,16-,17-,18?,19?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 434.45 g/mol, XLogP of 0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 176786820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).