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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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).