propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate

C24H21N5O3 — CID 3921673

IUPACpropan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C24H21N5O3/c1-14(2)32-24(31)16-8-10-17(11-9-16)28-26-13-19-15(3)18(12-25)22-27-20-6-4-5-7-21(20)29(22)23(19)30/h4-11,13-14,26,28H,1-3H3
InChIKeyAETQLMNSTCWVRA-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.67
Rot. Bonds5

About propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate

propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate (PubChem CID 3921673) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
PubChem CID3921673
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Namepropan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C24H21N5O3/c1-14(2)32-24(31)16-8-10-17(11-9-16)28-26-13-19-15(3)18(12-25)22-27-20-6-4-5-7-21(20)29(22)23(19)30/h4-11,13-14,26,28H,1-3H3
InChIKeyAETQLMNSTCWVRA-UHFFFAOYSA-N
XLogP2.67
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
(2Z)-3-methyl-1-oxo-2-[[2-(2H-tetrazol-5-yl)hydrazinyl]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529981
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate
CID 135698929
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate (CID 3921673) is propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate is Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate?
The InChIKey is AETQLMNSTCWVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-14(2)32-24(31)16-8-10-17(11-9-16)28-26-13-19-15(3)18(12-25)22-27-20-6-4-5-7-21(20)29(22)23(19)30/h4-11,13-14,26,28H,1-3H3.
What are the key properties of propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate?
propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate is sourced from PubChem (CID 3921673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).