(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine

C27H27N5 — CID 10273732

IUPAC(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine
SMILESCc1ccc(/C=C2C(=N/c3nc4nc5ccccc5nc4[nH]3)/C3(C)CCC/2C3(C)C)cc1
InChIInChI=1S/C27H27N5/c1-16-9-11-17(12-10-16)15-18-19-13-14-27(4,26(19,2)3)22(18)30-25-31-23-24(32-25)29-21-8-6-5-7-20(21)28-23/h5-12,15,19H,13-14H2,1-4H3,(H,28,29,31,32)/b18-15+,30-22-
InChIKeyVYZGRLTZMSFTKY-TUAUOQQGSA-N
MW421.55 g/mol
LogP6.43
Rot. Bonds2

About (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine

(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine (PubChem CID 10273732) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine
PubChem CID10273732
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine
SMILESCc1ccc(/C=C2C(=N/c3nc4nc5ccccc5nc4[nH]3)/C3(C)CCC/2C3(C)C)cc1
InChIInChI=1S/C27H27N5/c1-16-9-11-17(12-10-16)15-18-19-13-14-27(4,26(19,2)3)22(18)30-25-31-23-24(32-25)29-21-8-6-5-7-20(21)28-23/h5-12,15,19H,13-14H2,1-4H3,(H,28,29,31,32)/b18-15+,30-22-
InChIKeyVYZGRLTZMSFTKY-TUAUOQQGSA-N
XLogP6.43
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine 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 (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine (CID 10273732) is (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine is Cc1ccc(/C=C2C(=N/c3nc4nc5ccccc5nc4[nH]3)/C3(C)CCC/2C3(C)C)cc1.
What is the InChIKey of (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is VYZGRLTZMSFTKY-TUAUOQQGSA-N. The full InChI is InChI=1S/C27H27N5/c1-16-9-11-17(12-10-16)15-18-19-13-14-27(4,26(19,2)3)22(18)30-25-31-23-24(32-25)29-21-8-6-5-7-20(21)28-23/h5-12,15,19H,13-14H2,1-4H3,(H,28,29,31,32)/b18-15+,30-22-.
What are the key properties of (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine?
(Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 421.55 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-N-(1H-imidazo[4,5-b]quinoxalin-2-yl)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 10273732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).