methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate

C22H26N2O5 — CID 25112180

IUPACmethyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CCN2CC[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1
InChIKeyLZVMXRSCSWSPDH-MVWVFHAYSA-N
MW398.46 g/mol
LogP2.15
Rot. Bonds2

About methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 25112180) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID25112180
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CCN2CC[C@@H]4OCC[C@]4(C1)[C@H]23
InChIInChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1
InChIKeyLZVMXRSCSWSPDH-MVWVFHAYSA-N
XLogP2.15
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-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 25112180) is methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CCN2CC[C@@H]4OCC[C@]4(C1)[C@H]23.
What is the InChIKey of methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is LZVMXRSCSWSPDH-MVWVFHAYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1.
What are the key properties of methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 25112180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).