methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate

C23H28N2O5 — CID 162946995

IUPACmethyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
SMILESCC=C1CNC2C[C@H]1[C@@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13
InChIInChI=1S/C23H28N2O5/c1-4-15-12-24-19-11-17(15)21(20(27)28-3,13-29-14(2)26)22-9-10-30-23(19,22)25-18-8-6-5-7-16(18)22/h4-8,17,19,24-25H,9-13H2,1-3H3/t17-,19?,21+,22+,23+/m1/s1
InChIKeyQUJPMVSZRHRLJT-BYUFLITGSA-N
MW412.49 g/mol
LogP2.13
Rot. Bonds3

About methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate

methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate (PubChem CID 162946995) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
PubChem CID162946995
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
SMILESCC=C1CNC2C[C@H]1[C@@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13
InChIInChI=1S/C23H28N2O5/c1-4-15-12-24-19-11-17(15)21(20(27)28-3,13-29-14(2)26)22-9-10-30-23(19,22)25-18-8-6-5-7-16(18)22/h4-8,17,19,24-25H,9-13H2,1-3H3/t17-,19?,21+,22+,23+/m1/s1
InChIKeyQUJPMVSZRHRLJT-BYUFLITGSA-N
XLogP2.13
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate?
The IUPAC name of methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate (CID 162946995) is methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate.
What is the SMILES notation for methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate?
The canonical SMILES for methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate is CC=C1CNC2C[C@H]1[C@@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13.
What is the InChIKey of methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate?
The InChIKey is QUJPMVSZRHRLJT-BYUFLITGSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-15-12-24-19-11-17(15)21(20(27)28-3,13-29-14(2)26)22-9-10-30-23(19,22)25-18-8-6-5-7-16(18)22/h4-8,17,19,24-25H,9-13H2,1-3H3/t17-,19?,21+,22+,23+/m1/s1.
What are the key properties of methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate?
methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate is sourced from PubChem (CID 162946995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).