methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

C22H26N2O4 — CID 163186991

IUPACmethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESC/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(CO)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-11-24-17-9-15(13)20(12-25,19(26)27-3)21-10-18(24)28-22(17,21)23(2)16-8-6-5-7-14(16)21/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4-/t15-,17-,18-,20-,21-,22-/m0/s1
InChIKeyXFOLPMLKDMHSGF-RNJMZQGCSA-N
MW382.46 g/mol
LogP1.63
Rot. Bonds2

About methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (PubChem CID 163186991) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
PubChem CID163186991
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESC/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(CO)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-11-24-17-9-15(13)20(12-25,19(26)27-3)21-10-18(24)28-22(17,21)23(2)16-8-6-5-7-14(16)21/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4-/t15-,17-,18-,20-,21-,22-/m0/s1
InChIKeyXFOLPMLKDMHSGF-RNJMZQGCSA-N
XLogP1.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The IUPAC name of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (CID 163186991) is methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.
What is the SMILES notation for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The canonical SMILES for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(CO)C(=O)OC.
What is the InChIKey of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The InChIKey is XFOLPMLKDMHSGF-RNJMZQGCSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-11-24-17-9-15(13)20(12-25,19(26)27-3)21-10-18(24)28-22(17,21)23(2)16-8-6-5-7-14(16)21/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4-/t15-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is sourced from PubChem (CID 163186991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).