methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

C23H28N2O5 — CID 162993161

IUPACmethyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C23H28N2O5/c1-5-22-10-12(20(26)29-4)18-23(6-7-25(21(22)23)11-17-19(22)30-17)13-8-15(27-2)16(28-3)9-14(13)24-18/h8-9,17,19,21,24H,5-7,10-11H2,1-4H3/t17-,19-,21-,22-,23-/m0/s1
InChIKeyWCCNRTCHONFGMU-JYFICSRFSA-N
MW412.49 g/mol
LogP2.45
Rot. Bonds4

About methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 162993161) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID162993161
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C23H28N2O5/c1-5-22-10-12(20(26)29-4)18-23(6-7-25(21(22)23)11-17-19(22)30-17)13-8-15(27-2)16(28-3)9-14(13)24-18/h8-9,17,19,21,24H,5-7,10-11H2,1-4H3/t17-,19-,21-,22-,23-/m0/s1
InChIKeyWCCNRTCHONFGMU-JYFICSRFSA-N
XLogP2.45
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 25112179
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 57333163
methyl 12-ethyl-16-(12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-trien-4-yl)-4-hydroxy-5,6-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 85043184
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl (1R,12R,19S)-12-ethyl-4-iodo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 122222049
methyl (1S,12S)-4-bromo-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 134865808
methyl (1R,12R,19S)-12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 57333046
methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 76513885
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (1R,12R,19S)-12-ethyl-4-(2-phenylethynyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 122222056

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (CID 162993161) is methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24.
What is the InChIKey of methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is WCCNRTCHONFGMU-JYFICSRFSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-5-22-10-12(20(26)29-4)18-23(6-7-25(21(22)23)11-17-19(22)30-17)13-8-15(27-2)16(28-3)9-14(13)24-18/h8-9,17,19,21,24H,5-7,10-11H2,1-4H3/t17-,19-,21-,22-,23-/m0/s1.
What are the key properties of methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,13R,15S,20R)-12-ethyl-4,5-dimethoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 162993161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).