methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate

C22H26N2O5 — CID 11036745

IUPACmethyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]23CCO[C@H]2CCN2CCc4c(n1c1c(OC)cccc41)[C@@H]23
InChIInChI=1S/C22H26N2O5/c1-27-15-5-3-4-13-14-6-9-23-10-7-16-21(8-11-29-16)12-22(26,20(25)28-2)24(17(13)15)18(14)19(21)23/h3-5,16,19,26H,6-12H2,1-2H3/t16-,19+,21+,22-/m0/s1
InChIKeyQDDMEOMLOUPIRE-MQYXYMALSA-N
MW398.46 g/mol
LogP1.95
Rot. Bonds2

About methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate

methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate (PubChem CID 11036745) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate
PubChem CID11036745
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@]23CCO[C@H]2CCN2CCc4c(n1c1c(OC)cccc41)[C@@H]23
InChIInChI=1S/C22H26N2O5/c1-27-15-5-3-4-13-14-6-9-23-10-7-16-21(8-11-29-16)12-22(26,20(25)28-2)24(17(13)15)18(14)19(21)23/h3-5,16,19,26H,6-12H2,1-2H3/t16-,19+,21+,22-/m0/s1
InChIKeyQDDMEOMLOUPIRE-MQYXYMALSA-N
XLogP1.95
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate?
The IUPAC name of methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate (CID 11036745) is methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate?
The canonical SMILES for methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate is COC(=O)[C@@]1(O)C[C@]23CCO[C@H]2CCN2CCc4c(n1c1c(OC)cccc41)[C@@H]23.
What is the InChIKey of methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate?
The InChIKey is QDDMEOMLOUPIRE-MQYXYMALSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-15-5-3-4-13-14-6-9-23-10-7-16-21(8-11-29-16)12-22(26,20(25)28-2)24(17(13)15)18(14)19(21)23/h3-5,16,19,26H,6-12H2,1-2H3/t16-,19+,21+,22-/m0/s1.
What are the key properties of methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate?
methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate is sourced from PubChem (CID 11036745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).