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

C24H23NO4 — CID 90827279

IUPACethenyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
SMILESC=COC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C24H23NO4/c1-3-29-24(28)14-5-4-11(2)17(9-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-7-6-12(8-13)18(15)19/h3-7,9,12-13,15-16,18-19,26-27H,1,8,10H2,2H3
InChIKeyKROYRWAQEXRGLS-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.52
Rot. Bonds3

About 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

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 (PubChem CID 90827279) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethenyl 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 CID90827279
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nameethenyl 3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-4-methylbenzoate
SMILESC=COC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C24H23NO4/c1-3-29-24(28)14-5-4-11(2)17(9-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-7-6-12(8-13)18(15)19/h3-7,9,12-13,15-16,18-19,26-27H,1,8,10H2,2H3
InChIKeyKROYRWAQEXRGLS-UHFFFAOYSA-N
XLogP4.52
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COC(=O)c1ccc(C)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1.
What is the InChIKey of 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?
The InChIKey is KROYRWAQEXRGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-3-29-24(28)14-5-4-11(2)17(9-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-7-6-12(8-13)18(15)19/h3-7,9,12-13,15-16,18-19,26-27H,1,8,10H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 389.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).