methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

C24H20N2O6S — CID 51552403

IUPACmethyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cccc(OC)c4O)c2=O)=N[C@@]13C
InChIInChI=1S/C24H20N2O6S/c1-23-18(21(29)31-3)24(23)19(13-8-4-5-9-14(13)32-24)26-20(28)16(33-22(26)25-23)11-12-7-6-10-15(30-2)17(12)27/h4-11,18-19,27H,1-3H3/b16-11-/t18-,19-,23+,24-/m1/s1
InChIKeyXUTCDQQYZSBUMS-NYPQCGDDSA-N
MW464.50 g/mol
LogP1.37
Rot. Bonds3

About methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (PubChem CID 51552403) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
PubChem CID51552403
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Namemethyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cccc(OC)c4O)c2=O)=N[C@@]13C
InChIInChI=1S/C24H20N2O6S/c1-23-18(21(29)31-3)24(23)19(13-8-4-5-9-14(13)32-24)26-20(28)16(33-22(26)25-23)11-12-7-6-10-15(30-2)17(12)27/h4-11,18-19,27H,1-3H3/b16-11-/t18-,19-,23+,24-/m1/s1
InChIKeyXUTCDQQYZSBUMS-NYPQCGDDSA-N
XLogP1.37
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3R,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98310806
methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98647860
methyl (9S,13Z)-13-[(2-hydroxy-3-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 42917397
(1S,9S,13Z,16R)-16-acetyl-13-[(2-hydroxy-3-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 41300843
methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98647849
methyl (1S,9R,13Z,16R)-13-[(2-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149115
(1R,9R,13Z,16S)-16-acetyl-13-[(2-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277994
methyl (1S,9R,13E,16S)-13-[(2-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98368776
methyl (1S,9R,13Z,16S)-13-[(2-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149110
(2E,5S)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102773
methyl (13E)-13-[(4-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 6105607
methyl (1S,9S,13E,16S)-13-[(3-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 42556575

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (CID 51552403) is methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is COC(=O)[C@H]1[C@@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4cccc(OC)c4O)c2=O)=N[C@@]13C.
What is the InChIKey of methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The InChIKey is XUTCDQQYZSBUMS-NYPQCGDDSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-23-18(21(29)31-3)24(23)19(13-8-4-5-9-14(13)32-24)26-20(28)16(33-22(26)25-23)11-12-7-6-10-15(30-2)17(12)27/h4-11,18-19,27H,1-3H3/b16-11-/t18-,19-,23+,24-/m1/s1.
What are the key properties of methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is sourced from PubChem (CID 51552403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).