methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

C39H38N4O5 — CID 139190221

IUPACmethyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccc(OC)cc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C39H38N4O5/c1-6-16-33-34(38(45)48-5)39(35(27(2)37(44)47-4)41(33)29-23-25-32(46-3)26-24-29)42(30-19-12-8-13-20-30)36(28-17-10-7-11-18-28)40-43(39)31-21-14-9-15-22-31/h7-15,17-26H,6,16H2,1-5H3/b35-27+/t39-/m0/s1
InChIKeyQJLLLEUABCWNBB-SXICFRSYSA-N
MW642.76 g/mol
LogP7.27
Rot. Bonds9

About methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 139190221) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID139190221
Molecular FormulaC39H38N4O5
Molecular Weight642.76 g/mol
Exact Mass642.28
IUPAC Namemethyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccc(OC)cc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C39H38N4O5/c1-6-16-33-34(38(45)48-5)39(35(27(2)37(44)47-4)41(33)29-23-25-32(46-3)26-24-29)42(30-19-12-8-13-20-30)36(28-17-10-7-11-18-28)40-43(39)31-21-14-9-15-22-31/h7-15,17-26H,6,16H2,1-5H3/b35-27+/t39-/m0/s1
InChIKeyQJLLLEUABCWNBB-SXICFRSYSA-N
XLogP7.27
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate 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
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methyl (4E)-5-oxo-2-phenyl-4-(2,4,5-triphenyl-1,2,4-triazol-3-ylidene)furan-3-carboxylate
CID 101841931
methyl (4E)-2-(4-methoxyphenyl)-5-oxo-4-(2,4,5-triphenyl-1,2,4-triazol-3-ylidene)furan-3-carboxylate
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(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
CID 168334462
CID 168334462
(3S)-3-methoxy-2,4-bis(4-methoxyphenyl)-5-phenyl-3H-1,2,4-triazole
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4-(4-Methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one
CID 12615661
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 methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 139190221) is methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is CCCC1=C(C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccc(OC)cc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is QJLLLEUABCWNBB-SXICFRSYSA-N. The full InChI is InChI=1S/C39H38N4O5/c1-6-16-33-34(38(45)48-5)39(35(27(2)37(44)47-4)41(33)29-23-25-32(46-3)26-24-29)42(30-19-12-8-13-20-30)36(28-17-10-7-11-18-28)40-43(39)31-21-14-9-15-22-31/h7-15,17-26H,6,16H2,1-5H3/b35-27+/t39-/m0/s1.
What are the key properties of methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 139190221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).