methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate

C23H23NO5 — CID 91051850

IUPACmethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)ccc1OC
InChIInChI=1S/C23H23NO5/c1-28-16-6-5-12(8-13(16)23(27)29-2)24-21(25)19-14-9-15(20(19)22(24)26)18-11-4-3-10(7-11)17(14)18/h3-6,8,10-11,14-15,17-18,25-26H,7,9H2,1-2H3
InChIKeySBUIUKCOSCJBJQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.71
Rot. Bonds3

About methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate

methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate (PubChem CID 91051850) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate
PubChem CID91051850
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)ccc1OC
InChIInChI=1S/C23H23NO5/c1-28-16-6-5-12(8-13(16)23(27)29-2)24-21(25)19-14-9-15(20(19)22(24)26)18-11-4-3-10(7-11)17(14)18/h3-6,8,10-11,14-15,17-18,25-26H,7,9H2,1-2H3
InChIKeySBUIUKCOSCJBJQ-UHFFFAOYSA-N
XLogP3.71
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate with MolForge

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Related Compounds

Phenacyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 178410926
Methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
CID 90797762
5-(1,3-Dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid
CID 90803157
Ethenyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
CID 90827279
Methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate
CID 90834263
Dimethyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzene-1,3-dicarboxylate
CID 90991070
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
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid
CID 91190704
11-(4-Methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
CID 91198316
Ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-3-methylbenzoate
CID 91268698
Ethyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
CID 91338377
Methyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
CID 91423254

Frequently Asked Questions

What is the IUPAC name of methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate?
The IUPAC name of methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate (CID 91051850) is methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate is COC(=O)c1cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)ccc1OC.
What is the InChIKey of methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate?
The InChIKey is SBUIUKCOSCJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-28-16-6-5-12(8-13(16)23(27)29-2)24-21(25)19-14-9-15(20(19)22(24)26)18-11-4-3-10(7-11)17(14)18/h3-6,8,10-11,14-15,17-18,25-26H,7,9H2,1-2H3.
What are the key properties of methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate?
methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate has a molecular weight of 393.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-2-methoxybenzoate is sourced from PubChem (CID 91051850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).