[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C24H18N4O3 — CID 135744677

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESN#C/C(=C(/O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4O3/c25-12-16(23-27-19-9-3-4-10-20(19)28-23)21(29)13-31-24(30)22-14-6-1-2-8-17(14)26-18-11-5-7-15(18)22/h1-4,6,8-10,29H,5,7,11,13H2,(H,27,28)/b21-16-
InChIKeyOXKZKMOXHKTCNU-PGMHBOJBSA-N
MW410.43 g/mol
LogP4.25
Rot. Bonds4

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 135744677) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID135744677
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESN#C/C(=C(/O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4O3/c25-12-16(23-27-19-9-3-4-10-20(19)28-23)21(29)13-31-24(30)22-14-6-1-2-8-17(14)26-18-11-5-7-15(18)22/h1-4,6,8-10,29H,5,7,11,13H2,(H,27,28)/b21-16-
InChIKeyOXKZKMOXHKTCNU-PGMHBOJBSA-N
XLogP4.25
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 135910831
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-oxolane-2-carboxylate
CID 2121271
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 135744677) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is N#C/C(=C(/O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is OXKZKMOXHKTCNU-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-12-16(23-27-19-9-3-4-10-20(19)28-23)21(29)13-31-24(30)22-14-6-1-2-8-17(14)26-18-11-5-7-15(18)22/h1-4,6,8-10,29H,5,7,11,13H2,(H,27,28)/b21-16-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 135744677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).