2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile

C27H23N6O3+ — CID 135538478

IUPAC2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1NN=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=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/h4-7,10-12,14H,3,8-9H2,1-2H3,(H2,29,30,31,32,34)/p+1
InChIKeyNWXVXDHDDKTQAJ-UHFFFAOYSA-O
MW479.52 g/mol
LogP3.71
Rot. Bonds4

About 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (PubChem CID 135538478) has the molecular formula C27H23N6O3+ and a molecular weight of 479.52 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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
PubChem CID135538478
Molecular FormulaC27H23N6O3+
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1NN=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=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/h4-7,10-12,14H,3,8-9H2,1-2H3,(H2,29,30,31,32,34)/p+1
InChIKeyNWXVXDHDDKTQAJ-UHFFFAOYSA-O
XLogP3.71
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5H-pyrido[1,2-a]benzimidazol-10-ium-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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (CID 135538478) is 2-ethyl-3-methyl-1-[2-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methylidene]hydrazinyl]-5H-pyrido[1,2-a]benzimidazol-10-ium-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]-5H-pyrido[1,2-a]benzimidazol-10-ium-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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is CCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1NN=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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The InChIKey is NWXVXDHDDKTQAJ-UHFFFAOYSA-O. 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/h4-7,10-12,14H,3,8-9H2,1-2H3,(H2,29,30,31,32,34)/p+1.
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]-5H-pyrido[1,2-a]benzimidazol-10-ium-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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile has a molecular weight of 479.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is sourced from PubChem (CID 135538478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).