ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

C20H25N5O3 — CID 59403075

IUPACethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc2[nH]c(=O)n(C3CCN(C4CCN(C(=O)OCC)C4)CC3)c2c1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)24-11-8-16(13-24)23-9-6-15(7-10-23)25-18-12-14(21-2)4-5-17(18)22-19(25)26/h4-5,12,15-16H,3,6-11,13H2,1H3,(H,22,26)
InChIKeyGRIJJWYPXGMHAJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.75
Rot. Bonds3

About ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 59403075) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID59403075
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc2[nH]c(=O)n(C3CCN(C4CCN(C(=O)OCC)C4)CC3)c2c1
InChIInChI=1S/C20H25N5O3/c1-3-28-20(27)24-11-8-16(13-24)23-9-6-15(7-10-23)25-18-12-14(21-2)4-5-17(18)22-19(25)26/h4-5,12,15-16H,3,6-11,13H2,1H3,(H,22,26)
InChIKeyGRIJJWYPXGMHAJ-UHFFFAOYSA-N
XLogP2.75
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate 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

ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
benzyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 143592072
ethyl 4-[5-(methylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 90125332
ethyl 4-[5-(dimethylamino)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxylate
CID 66927257
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
5-methyl-3-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 25029425
3-(1-cyclohexylpiperidin-4-yl)-5-methyl-1H-benzimidazol-2-one
CID 145484811
ethyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 24885297
5-methyl-3-[1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 15839538
ethyl 4-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69176194
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (CID 59403075) is ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc2[nH]c(=O)n(C3CCN(C4CCN(C(=O)OCC)C4)CC3)c2c1.
What is the InChIKey of ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is GRIJJWYPXGMHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-20(27)24-11-8-16(13-24)23-9-6-15(7-10-23)25-18-12-14(21-2)4-5-17(18)22-19(25)26/h4-5,12,15-16H,3,6-11,13H2,1H3,(H,22,26).
What are the key properties of ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-isocyano-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59403075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).