methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C25H24N2O5S — CID 98659607

IUPACmethyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12
InChIInChI=1S/C25H24N2O5S/c1-14(2)31-16-11-9-15(10-12-16)13-19-22(28)27-21-17-7-5-6-8-18(17)32-25(3,26-24(27)33-19)20(21)23(29)30-4/h5-14,20-21H,1-4H3/b19-13+/t20-,21+,25+/m0/s1
InChIKeyLSTRBEJFPJHQQQ-LBZXYJKVSA-N
MW464.54 g/mol
LogP2.65
Rot. Bonds4

About methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 98659607) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID98659607
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12
InChIInChI=1S/C25H24N2O5S/c1-14(2)31-16-11-9-15(10-12-16)13-19-22(28)27-21-17-7-5-6-8-18(17)32-25(3,26-24(27)33-19)20(21)23(29)30-4/h5-14,20-21H,1-4H3/b19-13+/t20-,21+,25+/m0/s1
InChIKeyLSTRBEJFPJHQQQ-LBZXYJKVSA-N
XLogP2.65
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 13-[(4-bromophenyl)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 71834053
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,13Z,16R)-13-[(4-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 51707248
methyl (1S,9R,16R)-13-[(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 129442734
methyl (13Z)-13-[(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 22303460
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,13E,16S)-13-[(3-iodophenyl)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 98121708
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
methyl (1R,9S,13Z,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-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 98149119
methyl (9S,13E)-9-methyl-14-oxo-13-(thiophen-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 17369907
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The IUPAC name of methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 98659607) is methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.
What is the SMILES notation for methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The canonical SMILES for methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12.
What is the InChIKey of methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The InChIKey is LSTRBEJFPJHQQQ-LBZXYJKVSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-14(2)31-16-11-9-15(10-12-16)13-19-22(28)27-21-17-7-5-6-8-18(17)32-25(3,26-24(27)33-19)20(21)23(29)30-4/h5-14,20-21H,1-4H3/b19-13+/t20-,21+,25+/m0/s1.
What are the key properties of methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 98659607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).