methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate

C32H28N4O4 — CID 11843464

IUPACmethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(OC)cc3)=N[C@@]12c1ccccc1
InChIInChI=1S/C32H28N4O4/c1-38-27-18-14-25(15-19-27)35-22-29(30(37)40-3)31(23-10-6-4-7-11-23)32(35,24-12-8-5-9-13-24)34-36(33-31)26-16-20-28(39-2)21-17-26/h4-22H,1-3H3/t31-,32+/m0/s1
InChIKeyGIMZQNFKEGBDCW-AJQTZOPKSA-N
MW532.60 g/mol
LogP6.43
Rot. Bonds7

About methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate

methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (PubChem CID 11843464) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
PubChem CID11843464
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Namemethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(OC)cc3)=N[C@@]12c1ccccc1
InChIInChI=1S/C32H28N4O4/c1-38-27-18-14-25(15-19-27)35-22-29(30(37)40-3)31(23-10-6-4-7-11-23)32(35,24-12-8-5-9-13-24)34-36(33-31)26-16-20-28(39-2)21-17-26/h4-22H,1-3H3/t31-,32+/m0/s1
InChIKeyGIMZQNFKEGBDCW-AJQTZOPKSA-N
XLogP6.43
TPSA77.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate with MolForge

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Related Compounds

dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 134869979
Methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 102531357
Dimethyl 5-(4-methoxyphenyl)-3a,6-diphenyl-3a,4,5,6-tetrahydroimidazo[1,5-b]isoxazole-2,3-dicarboxylate
CID 11167667
2-O-ethyl 3-O-methyl (3aS,6S)-5-(4-methoxyphenyl)-3a,6-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-2,3-dicarboxylate
CID 11249065
Methyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11270306
Ethyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11453527
Dimethyl 8,10-bis(4-methoxyphenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784342
ethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
CID 44551447
Ethyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
CID 51346499
ethyl (3aS,6R,6aR)-3a,6a-bis(4-methoxyphenyl)-2,4-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-6-carboxylate
CID 101628850
ethyl (3aS,6R,6aR)-2,4-bis(4-methoxyphenyl)-3a,6a-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-6-carboxylate
CID 101628854
dimethyl (3aS,6aS)-3a,6a-bis(4-methoxyphenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628858

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?
The IUPAC name of methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate (CID 11843464) is methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?
The canonical SMILES for methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is COC(=O)C1=CN(c2ccc(OC)cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc(OC)cc3)=N[C@@]12c1ccccc1.
What is the InChIKey of methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?
The InChIKey is GIMZQNFKEGBDCW-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-38-27-18-14-25(15-19-27)35-22-29(30(37)40-3)31(23-10-6-4-7-11-23)32(35,24-12-8-5-9-13-24)34-36(33-31)26-16-20-28(39-2)21-17-26/h4-22H,1-3H3/t31-,32+/m0/s1.
What are the key properties of methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate?
methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate is sourced from PubChem (CID 11843464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).