(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile

C17H17N3O4 — CID 92526553

IUPAC(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2[C@@H](C#N)[C@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1
InChIInChI=1S/C17H17N3O4/c1-23-10-3-4-16(24-2)11(5-10)17-12(6-18)14(8-21)20-15(9-22)13(17)7-19/h3-5,8-9,12-15,17,20H,1-2H3/t12-,13-,14-,15+,17?/m0/s1
InChIKeyLPXRZNANTQCDGW-NNZQMTATSA-N
MW327.34 g/mol
LogP0.81
Rot. Bonds5

About (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile

(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile (PubChem CID 92526553) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile
PubChem CID92526553
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2[C@@H](C#N)[C@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1
InChIInChI=1S/C17H17N3O4/c1-23-10-3-4-16(24-2)11(5-10)17-12(6-18)14(8-21)20-15(9-22)13(17)7-19/h3-5,8-9,12-15,17,20H,1-2H3/t12-,13-,14-,15+,17?/m0/s1
InChIKeyLPXRZNANTQCDGW-NNZQMTATSA-N
XLogP0.81
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607025
2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980140
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
2-amino-5-(2,5-dimethoxyphenyl)-1,3-thiazol-4-one
CID 71372820
2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile
CID 5159352
(4R)-2-amino-5-cyano-4-(2,5-dimethoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 7774474
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 1023306
3-formyl-5-methoxy-1H-indole-2-carbonitrile
CID 71385404
5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
CID 54315342
(2,4-dimethoxyphenyl) formate
CID 11137749
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile?
The IUPAC name of (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile (CID 92526553) is (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile.
What is the SMILES notation for (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile?
The canonical SMILES for (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile is COc1ccc(OC)c(C2[C@@H](C#N)[C@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1.
What is the InChIKey of (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile?
The InChIKey is LPXRZNANTQCDGW-NNZQMTATSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-10-3-4-16(24-2)11(5-10)17-12(6-18)14(8-21)20-15(9-22)13(17)7-19/h3-5,8-9,12-15,17,20H,1-2H3/t12-,13-,14-,15+,17?/m0/s1.
What are the key properties of (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile?
(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile has a molecular weight of 327.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile is sourced from PubChem (CID 92526553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).