2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C27H22N6O3 — CID 3615756

About 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3615756) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 3615756
• Molecular Formula: C27H22N6O3
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C27H22N6O3/c1-3-18-15(2)19(13-28)25-30-20-6-4-5-7-22(20)33(25)26(18)32-29-14-17-10-16-11-23-24(36-9-8-35-23)12-21(16)31-27(17)34/h4-7,10-12,14,32H,3,8-9H2,1-2H3,(H,31,34)
• InChIKey: GDBSVELHOREITJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3615756) is 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is GDBSVELHOREITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-3-18-15(2)19(13-28)25-30-20-6-4-5-7-22(20)33(25)26(18)32-29-14-17-10-16-11-23-24(36-9-8-35-23)12-21(16)31-27(17)34/h4-7,10-12,14,32H,3,8-9H2,1-2H3,(H,31,34).

What are the key properties of 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 478.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).