ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

C24H24N2O6 — CID 25102466

IUPACethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C
InChIInChI=1S/C24H24N2O6/c1-4-31-22(28)19-16-12-32-18-10-9-13(30-3)11-15(18)20(16)26-21(27)14-7-5-6-8-17(14)25-23(29)24(19,26)2/h5-11,16,19-20H,4,12H2,1-3H3,(H,25,29)/t16-,19-,20+,24-/m1/s1
InChIKeyDMGPPVNQPVAUFF-AYFLJRIOSA-N
MW436.46 g/mol
LogP2.79
Rot. Bonds3

About ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (PubChem CID 25102466) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
PubChem CID25102466
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Nameethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C
InChIInChI=1S/C24H24N2O6/c1-4-31-22(28)19-16-12-32-18-10-9-13(30-3)11-15(18)20(16)26-21(27)14-7-5-6-8-17(14)25-23(29)24(19,26)2/h5-11,16,19-20H,4,12H2,1-3H3,(H,25,29)/t16-,19-,20+,24-/m1/s1
InChIKeyDMGPPVNQPVAUFF-AYFLJRIOSA-N
XLogP2.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate with MolForge

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Related Compounds

1'-Methyl-4'-phenyl-1'',2,2'',4-tetrahydrodispiro[1-benzopyran-3,3'-pyrrolidine-2',3''-indole]-2'',4-dione
CID 3715139
ethyl (2R,11R,12S,13R)-5,18-dichloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102455
ethyl (2R,11R,12S,13R)-19-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-12-carboxylate
CID 25102457
(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
CID 25102461
ethyl (2R,11R,12S,13R)-13,18-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-12-carboxylate
CID 25102462
ethyl (2R,11R,12S,13R)-5,19-dibromo-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102463
ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102464
(2R,11R,12R,13R)-18-chloro-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
CID 25102465
ethyl (2R,11R,12S,13R)-19-fluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102467
(2R,11R,12R,13R)-19-chloro-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
CID 25102468
ethyl (2R,11R,12S,13R)-18-chloro-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102470
ethyl (2R,11R,12S,13R)-5,18,19-trimethoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
CID 25102471

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate (CID 25102466) is ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
The InChIKey is DMGPPVNQPVAUFF-AYFLJRIOSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-4-31-22(28)19-16-12-32-18-10-9-13(30-3)11-15(18)20(16)26-21(27)14-7-5-6-8-17(14)25-23(29)24(19,26)2/h5-11,16,19-20H,4,12H2,1-3H3,(H,25,29)/t16-,19-,20+,24-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate is sourced from PubChem (CID 25102466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).