methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate

C22H26N2O4 — CID 129320316

IUPACmethyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5NC45OC5(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/t17-,19-,20+,21?,22?/m0/s1
InChIKeyBOHJHCDMBHKGFD-OGQGWYMCSA-N
MW382.46 g/mol
LogP2.44
Rot. Bonds3

About methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate

methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate (PubChem CID 129320316) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate
PubChem CID129320316
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5NC45OC5(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/t17-,19-,20+,21?,22?/m0/s1
InChIKeyBOHJHCDMBHKGFD-OGQGWYMCSA-N
XLogP2.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate with MolForge

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Related Compounds

methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 578413
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118
(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene
CID 101179473
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;hydrochloride
CID 20831630
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
12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one
CID 123475279
[(9R,11R,12R,19R)-12-ethyl-10-(ethylcarbamoyl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
CID 70928586
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
[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]methyl cyclopropanecarboxylate
CID 25135697
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate?
The IUPAC name of methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate (CID 129320316) is methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate?
The canonical SMILES for methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5NC45OC5(C(=O)OC)C1)[C@@H]32.
What is the InChIKey of methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate?
The InChIKey is BOHJHCDMBHKGFD-OGQGWYMCSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/t17-,19-,20+,21?,22?/m0/s1.
What are the key properties of methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate?
methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate is sourced from PubChem (CID 129320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).