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

C23H23NO4 — CID 91423254

IUPACmethyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C23H23NO4/c1-10-3-4-13(23(27)28-2)8-16(10)24-21(25)19-14-9-15(20(19)22(24)26)18-12-6-5-11(7-12)17(14)18/h3-6,8,11-12,14-15,17-18,25-26H,7,9H2,1-2H3
InChIKeyMTKKUPSEHMSTBR-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.01
Rot. Bonds2

About 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

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 (PubChem CID 91423254) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
PubChem CID91423254
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C23H23NO4/c1-10-3-4-13(23(27)28-2)8-16(10)24-21(25)19-14-9-15(20(19)22(24)26)18-12-6-5-11(7-12)17(14)18/h3-6,8,11-12,14-15,17-18,25-26H,7,9H2,1-2H3
InChIKeyMTKKUPSEHMSTBR-UHFFFAOYSA-N
XLogP4.01
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.01
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'}

Analyze 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 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
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
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
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
CID 90991416
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-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 91216072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1.
What is the InChIKey of 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?
The InChIKey is MTKKUPSEHMSTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-10-3-4-13(23(27)28-2)8-16(10)24-21(25)19-14-9-15(20(19)22(24)26)18-12-6-5-11(7-12)17(14)18/h3-6,8,11-12,14-15,17-18,25-26H,7,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 377.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91423254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).