(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol

C25H34N4O7 — CID 175895612

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESCN(Cc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1)c1ccc(CN2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H34N4O7/c1-26(20-7-6-19(11-21(20)29(34)35)14-28-8-3-9-36-28)12-17-4-2-5-18(10-17)13-27-15-23(31)25(33)24(32)22(27)16-30/h2,4-7,10-11,22-25,30-33H,3,8-9,12-16H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyLJVWVHJPDYMINT-ZFFYZDHPSA-N
MW502.57 g/mol
LogP0.63
Rot. Bonds9

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 175895612) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol
PubChem CID175895612
Molecular FormulaC25H34N4O7
Molecular Weight502.57 g/mol
Exact Mass502.24
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESCN(Cc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1)c1ccc(CN2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H34N4O7/c1-26(20-7-6-19(11-21(20)29(34)35)14-28-8-3-9-36-28)12-17-4-2-5-18(10-17)13-27-15-23(31)25(33)24(32)22(27)16-30/h2,4-7,10-11,22-25,30-33H,3,8-9,12-16H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyLJVWVHJPDYMINT-ZFFYZDHPSA-N
XLogP0.63
TPSA143.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol (CID 175895612) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol is CN(Cc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1)c1ccc(CN2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is LJVWVHJPDYMINT-ZFFYZDHPSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-26(20-7-6-19(11-21(20)29(34)35)14-28-8-3-9-36-28)12-17-4-2-5-18(10-17)13-27-15-23(31)25(33)24(32)22(27)16-30/h2,4-7,10-11,22-25,30-33H,3,8-9,12-16H2,1H3/t22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 502.57 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 175895612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).