[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C25H25N5O5 — CID 135874226

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H25N5O5/c1-15-9-16(2)13-29(12-15)21-8-7-17(10-22(21)30(33)34)25(32)35-14-23(31)18(11-26)24-27-19-5-3-4-6-20(19)28-24/h3-8,10,15-16,31H,9,12-14H2,1-2H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyMVRMCXCRHMXSSX-HOTGVXAUSA-N
MW475.51 g/mol
LogP4.60
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 135874226) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID135874226
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H25N5O5/c1-15-9-16(2)13-29(12-15)21-8-7-17(10-22(21)30(33)34)25(32)35-14-23(31)18(11-26)24-27-19-5-3-4-6-20(19)28-24/h3-8,10,15-16,31H,9,12-14H2,1-2H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyMVRMCXCRHMXSSX-HOTGVXAUSA-N
XLogP4.60
TPSA145.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.60
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'}

Analyze [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 135427177
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 135404679
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 136761991
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 135840317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 137300440
[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 41093870
[(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] 2-chloro-4-nitrobenzoate
CID 5121446
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 135874226) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is MVRMCXCRHMXSSX-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-15-9-16(2)13-29(12-15)21-8-7-17(10-22(21)30(33)34)25(32)35-14-23(31)18(11-26)24-27-19-5-3-4-6-20(19)28-24/h3-8,10,15-16,31H,9,12-14H2,1-2H3,(H,27,28)/t15-,16-/m0/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 475.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 135874226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).