dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate

C23H21NO5 — CID 101125503

IUPACdimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
SMILESCOC(=O)C12C3C4OC(c5ccccc54)C3C1(C(=O)OC)N2Cc1ccccc1
InChIInChI=1S/C23H21NO5/c1-27-20(25)22-16-17(19-15-11-7-6-10-14(15)18(16)29-19)23(22,21(26)28-2)24(22)12-13-8-4-3-5-9-13/h3-11,16-19H,12H2,1-2H3
InChIKeyGHDBBKHKGMLBQN-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.40
Rot. Bonds4

About dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate

dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate (PubChem CID 101125503) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
PubChem CID101125503
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namedimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
SMILESCOC(=O)C12C3C4OC(c5ccccc54)C3C1(C(=O)OC)N2Cc1ccccc1
InChIInChI=1S/C23H21NO5/c1-27-20(25)22-16-17(19-15-11-7-6-10-14(15)18(16)29-19)23(22,21(26)28-2)24(22)12-13-8-4-3-5-9-13/h3-11,16-19H,12H2,1-2H3
InChIKeyGHDBBKHKGMLBQN-UHFFFAOYSA-N
XLogP2.40
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate with MolForge

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Related Compounds

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CID 102119873
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CID 23245489
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Frequently Asked Questions

What is the IUPAC name of dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate?
The IUPAC name of dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate (CID 101125503) is dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate.
What is the SMILES notation for dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate?
The canonical SMILES for dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate is COC(=O)C12C3C4OC(c5ccccc54)C3C1(C(=O)OC)N2Cc1ccccc1.
What is the InChIKey of dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate?
The InChIKey is GHDBBKHKGMLBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-20(25)22-16-17(19-15-11-7-6-10-14(15)18(16)29-19)23(22,21(26)28-2)24(22)12-13-8-4-3-5-9-13/h3-11,16-19H,12H2,1-2H3.
What are the key properties of dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate?
dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate is sourced from PubChem (CID 101125503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).