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

C24H23NO6 — CID 90991070

IUPACdimethyl 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
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C24H23NO6/c1-30-23(28)12-6-13(24(29)31-2)8-14(7-12)25-21(26)19-15-9-16(20(19)22(25)27)18-11-4-3-10(5-11)17(15)18/h3-4,6-8,10-11,15-18,26-27H,5,9H2,1-2H3
InChIKeyQQAYYOIIAPJGMD-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 90991070) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID90991070
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namedimethyl 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
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C24H23NO6/c1-30-23(28)12-6-13(24(29)31-2)8-14(7-12)25-21(26)19-15-9-16(20(19)22(25)27)18-11-4-3-10(5-11)17(15)18/h3-4,6-8,10-11,15-18,26-27H,5,9H2,1-2H3
InChIKeyQQAYYOIIAPJGMD-UHFFFAOYSA-N
XLogP3.48
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
CID 90855477
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate
CID 90920219
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90990617
Ethyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-methylbenzoate
CID 91016865
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
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
Dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
CID 91098364
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
[3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]-(3,4-dimethylphenyl)methanone
CID 91319026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(C(=O)OC)cc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1.
What is the InChIKey of 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?
The InChIKey is QQAYYOIIAPJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-30-23(28)12-6-13(24(29)31-2)8-14(7-12)25-21(26)19-15-9-16(20(19)22(25)27)18-11-4-3-10(5-11)17(15)18/h3-4,6-8,10-11,15-18,26-27H,5,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 421.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90991070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).