[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate

C27H36N4O10 — CID 121330441

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1CCCCCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C27H36N4O10/c1-17(32)38-16-24-26(40-19(3)34)27(41-20(4)35)25(39-18(2)33)15-30(24)12-8-6-5-7-11-29-22-10-9-21(14-28)13-23(22)31(36)37/h9-10,13,24-27,29H,5-8,11-12,15-16H2,1-4H3/t24-,25+,26-,27-/m1/s1
InChIKeyLASQKMFXXIDZDB-HVWQDESWSA-N
MW576.60 g/mol
LogP2.48
Rot. Bonds14

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate (PubChem CID 121330441) has the molecular formula C27H36N4O10 and a molecular weight of 576.60 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate
PubChem CID121330441
Molecular FormulaC27H36N4O10
Molecular Weight576.60 g/mol
Exact Mass576.24
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1CCCCCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C27H36N4O10/c1-17(32)38-16-24-26(40-19(3)34)27(41-20(4)35)25(39-18(2)33)15-30(24)12-8-6-5-7-11-29-22-10-9-21(14-28)13-23(22)31(36)37/h9-10,13,24-27,29H,5-8,11-12,15-16H2,1-4H3/t24-,25+,26-,27-/m1/s1
InChIKeyLASQKMFXXIDZDB-HVWQDESWSA-N
XLogP2.48
TPSA187.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
CID 100970584
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate (CID 121330441) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1CCCCCCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate?
The InChIKey is LASQKMFXXIDZDB-HVWQDESWSA-N. The full InChI is InChI=1S/C27H36N4O10/c1-17(32)38-16-24-26(40-19(3)34)27(41-20(4)35)25(39-18(2)33)15-30(24)12-8-6-5-7-11-29-22-10-9-21(14-28)13-23(22)31(36)37/h9-10,13,24-27,29H,5-8,11-12,15-16H2,1-4H3/t24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate has a molecular weight of 576.60 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 121330441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).