methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate

C22H26N2O4 — CID 54580011

IUPACmethyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@@H]4CN([C@@H]13)[C@H]2O4
InChIInChI=1S/C22H26N2O4/c1-4-11-7-12-9-22(21(25)27-3)18-17(16-10-24(19(11)22)20(12)28-16)14-8-13(26-2)5-6-15(14)23-18/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,20-,22+/m0/s1
InChIKeyXLFVQINVOJCHIF-DNGBBIDQSA-N
MW382.46 g/mol
LogP3.12
Rot. Bonds3

About methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate

methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate (PubChem CID 54580011) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate
PubChem CID54580011
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@@H]4CN([C@@H]13)[C@H]2O4
InChIInChI=1S/C22H26N2O4/c1-4-11-7-12-9-22(21(25)27-3)18-17(16-10-24(19(11)22)20(12)28-16)14-8-13(26-2)5-6-15(14)23-18/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,20-,22+/m0/s1
InChIKeyXLFVQINVOJCHIF-DNGBBIDQSA-N
XLogP3.12
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate?
The IUPAC name of methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate (CID 54580011) is methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate?
The canonical SMILES for methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate is CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@@H]4CN([C@@H]13)[C@H]2O4.
What is the InChIKey of methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate?
The InChIKey is XLFVQINVOJCHIF-DNGBBIDQSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-11-7-12-9-22(21(25)27-3)18-17(16-10-24(19(11)22)20(12)28-16)14-8-13(26-2)5-6-15(14)23-18/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3/t11-,12+,16-,19-,20-,22+/m0/s1.
What are the key properties of methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate?
methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,13R,15S,16S,18S)-15-ethyl-5-methoxy-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate is sourced from PubChem (CID 54580011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).