8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one

C26H27N5O5 — CID 163649660

IUPAC8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCC1C=c2c([nH]c(=O)c3cnc(C4CCOCC4)n23)=CC1C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C26H27N5O5/c1-15-10-22-21(28-25(32)23-13-27-24(30(22)23)17-5-8-36-9-6-17)12-20(15)26(33)29-7-4-16-2-3-19(31(34)35)11-18(16)14-29/h2-3,10-13,15,17,20H,4-9,14H2,1H3,(H,28,32)
InChIKeyRGTJPKFQMLCEOW-UHFFFAOYSA-N
MW489.53 g/mol
LogP1.24
Rot. Bonds3

About 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one

8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 163649660) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID163649660
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCC1C=c2c([nH]c(=O)c3cnc(C4CCOCC4)n23)=CC1C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C26H27N5O5/c1-15-10-22-21(28-25(32)23-13-27-24(30(22)23)17-5-8-36-9-6-17)12-20(15)26(33)29-7-4-16-2-3-19(31(34)35)11-18(16)14-29/h2-3,10-13,15,17,20H,4-9,14H2,1H3,(H,28,32)
InChIKeyRGTJPKFQMLCEOW-UHFFFAOYSA-N
XLogP1.24
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one 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 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one (CID 163649660) is 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one is CC1C=c2c([nH]c(=O)c3cnc(C4CCOCC4)n23)=CC1C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is RGTJPKFQMLCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-15-10-22-21(28-25(32)23-13-27-24(30(22)23)17-5-8-36-9-6-17)12-20(15)26(33)29-7-4-16-2-3-19(31(34)35)11-18(16)14-29/h2-3,10-13,15,17,20H,4-9,14H2,1H3,(H,28,32).
What are the key properties of 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one?
8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 489.53 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 163649660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).