ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate

C23H23NO4 — CID 91080865

IUPACethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C23H23NO4/c1-2-28-23(27)11-5-7-14(8-6-11)24-21(25)19-15-10-16(20(19)22(24)26)18-13-4-3-12(9-13)17(15)18/h3-8,12-13,15-18,25-26H,2,9-10H2,1H3
InChIKeyFICGAUBNCKAVPF-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.09
Rot. Bonds3

About ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate

ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate (PubChem CID 91080865) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
PubChem CID91080865
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nameethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1
InChIInChI=1S/C23H23NO4/c1-2-28-23(27)11-5-7-14(8-6-11)24-21(25)19-15-10-16(20(19)22(24)26)18-13-4-3-12(9-13)17(15)18/h3-8,12-13,15-18,25-26H,2,9-10H2,1H3
InChIKeyFICGAUBNCKAVPF-UHFFFAOYSA-N
XLogP4.09
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The IUPAC name of ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate (CID 91080865) is ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate.
What is the SMILES notation for ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The canonical SMILES for ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate is CCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)cc1.
What is the InChIKey of ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The InChIKey is FICGAUBNCKAVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-28-23(27)11-5-7-14(8-6-11)24-21(25)19-15-10-16(20(19)22(24)26)18-13-4-3-12(9-13)17(15)18/h3-8,12-13,15-18,25-26H,2,9-10H2,1H3.
What are the key properties of ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate is sourced from PubChem (CID 91080865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).