dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate

C30H25NO4 — CID 10790259

IUPACdimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)=C2CCC2=C1c1ccccc1
InChIInChI=1S/C30H25NO4/c1-34-29(32)26-25(20-12-6-3-7-13-20)23-18-19-24(23)27(21-14-8-4-9-15-21)31(28(26)30(33)35-2)22-16-10-5-11-17-22/h3-17H,18-19H2,1-2H3
InChIKeyVQIBJCXVMBHYIT-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.77
Rot. Bonds5

About dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate

dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate (PubChem CID 10790259) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
PubChem CID10790259
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Namedimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)=C2CCC2=C1c1ccccc1
InChIInChI=1S/C30H25NO4/c1-34-29(32)26-25(20-12-6-3-7-13-20)23-18-19-24(23)27(21-14-8-4-9-15-21)31(28(26)30(33)35-2)22-16-10-5-11-17-22/h3-17H,18-19H2,1-2H3
InChIKeyVQIBJCXVMBHYIT-UHFFFAOYSA-N
XLogP5.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate with MolForge

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Related Compounds

2(5H)Furanone, 3-benzyl-4-(N-(2-(dimethylamino)ethyl)-N-phenylamino)-
CID 54127
Dimethyl 6-oxo-1,2,5-triphenyl-1,6-dihydro-3,4-pyridinedicarboxylate
CID 363097
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
Diethyl 1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 266397
Dimethyl 2-oxo-1,4,6-triphenylpyridine-3,5-dicarboxylate
CID 12316479
Ethyl 2-hydroxy-6-oxo-1,4-diphenyl-1,6-dihydropyridine-3-carboxylate
CID 136051887
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
diethyl (2R,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92236317
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
ethyl (Z)-2,3-diphenyl-3-(N-phenylanilino)prop-2-enoate
CID 101519362
Dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
CID 102529388

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate?
The IUPAC name of dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate (CID 10790259) is dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)=C2CCC2=C1c1ccccc1.
What is the InChIKey of dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate?
The InChIKey is VQIBJCXVMBHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c1-34-29(32)26-25(20-12-6-3-7-13-20)23-18-19-24(23)27(21-14-8-4-9-15-21)31(28(26)30(33)35-2)22-16-10-5-11-17-22/h3-17H,18-19H2,1-2H3.
What are the key properties of dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate?
dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate has a molecular weight of 463.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate is sourced from PubChem (CID 10790259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).