[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate

C23H21N5O5 — CID 135404679

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5O5/c24-13-16(22-25-17-6-2-3-7-18(17)26-22)21(29)14-33-23(30)15-8-9-19(20(12-15)28(31)32)27-10-4-1-5-11-27/h2-3,6-9,12,29H,1,4-5,10-11,14H2,(H,25,26)/b21-16-
InChIKeyFKRWDCKQSYNUGL-PGMHBOJBSA-N
MW447.45 g/mol
LogP4.11
Rot. Bonds6

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 135404679) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID135404679
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5O5/c24-13-16(22-25-17-6-2-3-7-18(17)26-22)21(29)14-33-23(30)15-8-9-19(20(12-15)28(31)32)27-10-4-1-5-11-27/h2-3,6-9,12,29H,1,4-5,10-11,14H2,(H,25,26)/b21-16-
InChIKeyFKRWDCKQSYNUGL-PGMHBOJBSA-N
XLogP4.11
TPSA145.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 135427177
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 135874226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 135840317
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 135466319
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 135404679) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate is N#C/C(=C(/O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is FKRWDCKQSYNUGL-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H21N5O5/c24-13-16(22-25-17-6-2-3-7-18(17)26-22)21(29)14-33-23(30)15-8-9-19(20(12-15)28(31)32)27-10-4-1-5-11-27/h2-3,6-9,12,29H,1,4-5,10-11,14H2,(H,25,26)/b21-16-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 447.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 135404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).