5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C21H18N4O2 — CID 53322562

IUPAC5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@H](O)Nc3ccccc3)c2c1C#N
InChIInChI=1S/C21H18N4O2/c1-14-11-20(27)25-18-10-6-5-9-17(18)24(21(25)16(14)12-22)13-19(26)23-15-7-3-2-4-8-15/h2-11,19,23,26H,13H2,1H3/t19-/m0/s1
InChIKeyFUESEANKUPKPCF-IBGZPJMESA-N
MW358.40 g/mol
LogP2.86
Rot. Bonds4

About 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 53322562) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID53322562
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@H](O)Nc3ccccc3)c2c1C#N
InChIInChI=1S/C21H18N4O2/c1-14-11-20(27)25-18-10-6-5-9-17(18)24(21(25)16(14)12-22)13-19(26)23-15-7-3-2-4-8-15/h2-11,19,23,26H,13H2,1H3/t19-/m0/s1
InChIKeyFUESEANKUPKPCF-IBGZPJMESA-N
XLogP2.86
TPSA82.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 53322562) is 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c3ccccc3n(C[C@H](O)Nc3ccccc3)c2c1C#N.
What is the InChIKey of 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is FUESEANKUPKPCF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-11-20(27)25-18-10-6-5-9-17(18)24(21(25)16(14)12-22)13-19(26)23-15-7-3-2-4-8-15/h2-11,19,23,26H,13H2,1H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 53322562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).