[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate

C24H25NO4 — CID 130439274

IUPAC[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C)cc4)C=C[C@@]31CCN2C
InChIInChI=1S/C24H25NO4/c1-15-4-6-16(7-5-15)23(26)28-17-10-11-24-12-13-25(2)18-8-9-19(27-3)22(21(18)24)29-20(24)14-17/h4-11,17,20H,12-14H2,1-3H3/t17-,20?,24-/m0/s1
InChIKeyLDLAYSSURYPSTA-UUOWWMLSSA-N
MW391.47 g/mol
LogP4.03
Rot. Bonds3

About [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate

[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate (PubChem CID 130439274) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate
PubChem CID130439274
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C)cc4)C=C[C@@]31CCN2C
InChIInChI=1S/C24H25NO4/c1-15-4-6-16(7-5-15)23(26)28-17-10-11-24-12-13-25(2)18-8-9-19(27-3)22(21(18)24)29-20(24)14-17/h4-11,17,20H,12-14H2,1-3H3/t17-,20?,24-/m0/s1
InChIKeyLDLAYSSURYPSTA-UUOWWMLSSA-N
XLogP4.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-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 [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate?
The IUPAC name of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate (CID 130439274) is [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate.
What is the SMILES notation for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate?
The canonical SMILES for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(C)cc4)C=C[C@@]31CCN2C.
What is the InChIKey of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate?
The InChIKey is LDLAYSSURYPSTA-UUOWWMLSSA-N. The full InChI is InChI=1S/C24H25NO4/c1-15-4-6-16(7-5-15)23(26)28-17-10-11-24-12-13-25(2)18-8-9-19(27-3)22(21(18)24)29-20(24)14-17/h4-11,17,20H,12-14H2,1-3H3/t17-,20?,24-/m0/s1.
What are the key properties of [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate?
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate has a molecular weight of 391.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate is sourced from PubChem (CID 130439274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).