dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate

C37H32N4O6 — CID 44551542

About dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate

dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate (PubChem CID 44551542) has the molecular formula C37H32N4O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-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)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate
• PubChem CID: 44551542
• Molecular Formula: C37H32N4O6
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.23
• IUPAC Name: dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-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)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
• InChI: InChI=1S/C37H32N4O6/c1-25(34(42)45-2)32-37(30(35(43)46-3)31(36(44)47-4)39(32)27-19-11-6-12-20-27)40(28-21-13-7-14-22-28)33(26-17-9-5-10-18-26)38-41(37)29-23-15-8-16-24-29/h5-24H,1-4H3/b32-25+
• InChIKey: WLOBGYDPCMKRTC-WGPBWIAQSA-N
• XLogP: 5.64
• TPSA: 100.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-1,3,4,7-tetraphenyl-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)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate (CID 44551542) is dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-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)-1,3,4,7-tetraphenyl-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)-1,3,4,7-tetraphenyl-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)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.

What is the InChIKey of dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate?

The InChIKey is WLOBGYDPCMKRTC-WGPBWIAQSA-N. The full InChI is InChI=1S/C37H32N4O6/c1-25(34(42)45-2)32-37(30(35(43)46-3)31(36(44)47-4)39(32)27-19-11-6-12-20-27)40(28-21-13-7-14-22-28)33(26-17-9-5-10-18-26)38-41(37)29-23-15-8-16-24-29/h5-24H,1-4H3/b32-25+.

What are the key properties of dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate?

dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate has a molecular weight of 628.69 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate is sourced from PubChem (CID 44551542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).