dimethyl 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 51346507

IUPACdimethyl 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
SMILESCOC(=O)C(C)=C1N(c2ccc(OC)cc2)C(C(=O)OC)=C(C(=O)OC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=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
InChIKeyBDFCKBFARIAODZ-UHFFFAOYSA-N
MW658.71 g/mol
LogP5.65
Rot. Bonds8

About dimethyl 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 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 51346507) has the molecular formula C38H34N4O7 and a molecular weight of 658.71 g/mol. Its IUPAC name is dimethyl 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 Namedimethyl 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 CID51346507
Molecular FormulaC38H34N4O7
Molecular Weight658.71 g/mol
Exact Mass658.24
IUPAC Namedimethyl 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
SMILESCOC(=O)C(C)=C1N(c2ccc(OC)cc2)C(C(=O)OC)=C(C(=O)OC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=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
InChIKeyBDFCKBFARIAODZ-UHFFFAOYSA-N
XLogP5.65
TPSA110.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl 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 with MolForge

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Related Compounds

Ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
CID 139248665
methyl (4E)-2-(4-methoxyphenyl)-5-oxo-4-(2,4,5-triphenyl-1,2,4-triazol-3-ylidene)furan-3-carboxylate
CID 101841932
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
(6E,8E)-methyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propylidene-1,2,4,7-tetraazaspiro(4.4)non-2-ene-9-carboxylate
CID 139190220
(R,E)-methyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetraazaspiro(4.4)nona-2,8-diene-9-carboxylate
CID 139190221
(3S)-3-methoxy-2,4-bis(4-methoxyphenyl)-5-phenyl-3H-1,2,4-triazole
CID 168334463
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
methyl (5S,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
CID 25266134
Methyl 4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
CID 25266473
methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
CID 25266816
methyl (5S,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
CID 25268613
methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3-diphenyl-8-(2-phenylethylidene)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]non-2-ene-9-carboxylate
CID 25268616

Frequently Asked Questions

What is the IUPAC name of dimethyl 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 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 51346507) is dimethyl 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 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 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)C(C)=C1N(c2ccc(OC)cc2)C(C(=O)OC)=C(C(=O)OC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of dimethyl 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-UHFFFAOYSA-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.
What are the key properties of dimethyl 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 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 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 51346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).