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

C37H34N4O5 — CID 51346499

About 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

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 (PubChem CID 51346499) has the molecular formula C37H34N4O5 and a molecular weight of 614.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 51346499
• Molecular Formula: C37H34N4O5
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.25
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=CN(c2ccc(OC)cc2)C(=C(C)C(=O)OC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
• InChI: InChI=1S/C37H34N4O5/c1-5-46-36(43)32-25-39(28-21-23-31(44-3)24-22-28)33(26(2)35(42)45-4)37(32)40(29-17-11-7-12-18-29)34(27-15-9-6-10-16-27)38-41(37)30-19-13-8-14-20-30/h6-25H,5H2,1-4H3
• InChIKey: HVSLATAEDIZQEF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=CN(c2ccc(OC)cc2)C(=C(C)C(=O)OC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.

What is the InChIKey of 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?

The InChIKey is HVSLATAEDIZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O5/c1-5-46-36(43)32-25-39(28-21-23-31(44-3)24-22-28)33(26(2)35(42)45-4)37(32)40(29-17-11-7-12-18-29)34(27-15-9-6-10-16-27)38-41(37)30-19-13-8-14-20-30/h6-25H,5H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 614.70 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 51346499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).