dimethyl (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-8,9-dicarboxylate

C38H34N4O7 — CID 44551633

About dimethyl (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-8,9-dicarboxylate

dimethyl (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-8,9-dicarboxylate (PubChem CID 44551633) has the molecular formula C38H34N4O7 and a molecular weight of 658.71 g/mol. Its IUPAC name is dimethyl (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-8,9-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (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-8,9-dicarboxylate
• PubChem CID: 44551633
• Molecular Formula: C38H34N4O7
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.24
• IUPAC Name: dimethyl (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-8,9-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)C2(/C(=C(/C)C(=O)OC)N1c1ccc(OC)cc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
• InChI: InChI=1S/C38H34N4O7/c1-25(35(43)47-3)33-38(31(36(44)48-4)32(37(45)49-5)40(33)27-21-23-30(46-2)24-22-27)41(28-17-11-7-12-18-28)34(26-15-9-6-10-16-26)39-42(38)29-19-13-8-14-20-29/h6-24H,1-5H3/b33-25+
• InChIKey: BDFCKBFARIAODZ-INKHBPHZSA-N
• XLogP: 5.65
• TPSA: 110.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (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-8,9-dicarboxylate?

The IUPAC name of dimethyl (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-8,9-dicarboxylate (CID 44551633) is dimethyl (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-8,9-dicarboxylate.

What is the SMILES notation for dimethyl (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-8,9-dicarboxylate?

The canonical SMILES for dimethyl (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-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(/C(=C(/C)C(=O)OC)N1c1ccc(OC)cc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.

What is the InChIKey of dimethyl (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-8,9-dicarboxylate?

The InChIKey is BDFCKBFARIAODZ-INKHBPHZSA-N. The full InChI is InChI=1S/C38H34N4O7/c1-25(35(43)47-3)33-38(31(36(44)48-4)32(37(45)49-5)40(33)27-21-23-30(46-2)24-22-27)41(28-17-11-7-12-18-28)34(26-15-9-6-10-16-26)39-42(38)29-19-13-8-14-20-29/h6-24H,1-5H3/b33-25+.

What are the key properties of dimethyl (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-8,9-dicarboxylate?

dimethyl (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-8,9-dicarboxylate has a molecular weight of 658.71 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (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-8,9-dicarboxylate is sourced from PubChem (CID 44551633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).