methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

C23H28N2O4 — CID 135397929

IUPACmethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1
InChIKeyZNCUMLJVNWXVLT-ISNKGDJGSA-N
MW396.49 g/mol
LogP2.97
Rot. Bonds3

About methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (PubChem CID 135397929) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
PubChem CID135397929
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILESC/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1
InChIKeyZNCUMLJVNWXVLT-ISNKGDJGSA-N
XLogP2.97
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The IUPAC name of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate (CID 135397929) is methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate is C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2.
What is the InChIKey of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
The InChIKey is ZNCUMLJVNWXVLT-ISNKGDJGSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1.
What are the key properties of methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate?
methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate is sourced from PubChem (CID 135397929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).