methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

C21H26N2O4 — CID 91885202

IUPACmethyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1C4(CO)C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
InChIKeyVZZBVNLFHYEUHM-MEASUVLSSA-N
MW370.45 g/mol
LogP1.24
Rot. Bonds2

About methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 91885202) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID91885202
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1C4(CO)C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
InChIKeyVZZBVNLFHYEUHM-MEASUVLSSA-N
XLogP1.24
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The IUPAC name of methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (CID 91885202) is methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.
What is the SMILES notation for methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The canonical SMILES for methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@@H](O)C[C@@H]1C4(CO)C(=O)OC.
What is the InChIKey of methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The InChIKey is VZZBVNLFHYEUHM-MEASUVLSSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1.
What are the key properties of methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 91885202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).