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

C24H25NO4 — CID 91268698

IUPACethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c(C)c1
InChIInChI=1S/C24H25NO4/c1-3-29-24(28)14-6-7-17(11(2)8-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-5-4-12(9-13)18(15)19/h4-8,12-13,15-16,18-19,26-27H,3,9-10H2,1-2H3
InChIKeyYJSOHKAFXCHRLK-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.40
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)-3-methylbenzoate

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 (PubChem CID 91268698) has the molecular formula C24H25NO4 and a molecular weight of 391.47 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)-3-methylbenzoate.

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)-3-methylbenzoate
PubChem CID91268698
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c(C)c1
InChIInChI=1S/C24H25NO4/c1-3-29-24(28)14-6-7-17(11(2)8-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-5-4-12(9-13)18(15)19/h4-8,12-13,15-16,18-19,26-27H,3,9-10H2,1-2H3
InChIKeyYJSOHKAFXCHRLK-UHFFFAOYSA-N
XLogP4.40
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.40
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)-3-methylbenzoate?
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)-3-methylbenzoate (CID 91268698) is 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.
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)-3-methylbenzoate?
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)-3-methylbenzoate is CCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c(C)c1.
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)-3-methylbenzoate?
The InChIKey is YJSOHKAFXCHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-29-24(28)14-6-7-17(11(2)8-14)25-22(26)20-15-10-16(21(20)23(25)27)19-13-5-4-12(9-13)18(15)19/h4-8,12-13,15-16,18-19,26-27H,3,9-10H2,1-2H3.
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)-3-methylbenzoate?
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 has a molecular weight of 391.47 g/mol, XLogP of 4.40, 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)-3-methylbenzoate is sourced from PubChem (CID 91268698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).