[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate

C22H19N5O3 — CID 55568016

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1cccc2nc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)cn12
InChIInChI=1S/C22H19N5O3/c1-14-7-6-10-20-24-16(12-27(14)20)22(29)30-13-19(28)15(11-23)21-25(2)17-8-4-5-9-18(17)26(21)3/h4-10,12H,13H2,1-3H3
InChIKeyJXGRMBRXNXRVRX-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.69
Rot. Bonds4

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 55568016) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID55568016
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1cccc2nc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)cn12
InChIInChI=1S/C22H19N5O3/c1-14-7-6-10-20-24-16(12-27(14)20)22(29)30-13-19(28)15(11-23)21-25(2)17-8-4-5-9-18(17)26(21)3/h4-10,12H,13H2,1-3H3
InChIKeyJXGRMBRXNXRVRX-UHFFFAOYSA-N
XLogP2.69
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 55568016) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate is Cc1cccc2nc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)cn12.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is JXGRMBRXNXRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-7-6-10-20-24-16(12-27(14)20)22(29)30-13-19(28)15(11-23)21-25(2)17-8-4-5-9-18(17)26(21)3/h4-10,12H,13H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 55568016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).