[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate

C26H29NO4 — CID 134186040

IUPAC[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate
SMILESCOc1ccc2c3c1OC1/C(OC(=O)c4ccccc4)=C\CC(C)C(C2)N(C)CCC31
InChIInChI=1S/C26H29NO4/c1-16-9-11-22(30-26(28)17-7-5-4-6-8-17)24-19-13-14-27(2)20(16)15-18-10-12-21(29-3)25(31-24)23(18)19/h4-8,10-12,16,19-20,24H,9,13-15H2,1-3H3/b22-11+
InChIKeyCARZCPDQSXGPOW-SSDVNMTOSA-N
MW419.52 g/mol
LogP4.57
Rot. Bonds3

About [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate

[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate (PubChem CID 134186040) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate.

Molecular Properties

Compound Name[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate
PubChem CID134186040
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate
SMILESCOc1ccc2c3c1OC1/C(OC(=O)c4ccccc4)=C\CC(C)C(C2)N(C)CCC31
InChIInChI=1S/C26H29NO4/c1-16-9-11-22(30-26(28)17-7-5-4-6-8-17)24-19-13-14-27(2)20(16)15-18-10-12-21(29-3)25(31-24)23(18)19/h4-8,10-12,16,19-20,24H,9,13-15H2,1-3H3/b22-11+
InChIKeyCARZCPDQSXGPOW-SSDVNMTOSA-N
XLogP4.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate?
The IUPAC name of [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate (CID 134186040) is [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate.
What is the SMILES notation for [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate?
The canonical SMILES for [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate is COc1ccc2c3c1OC1/C(OC(=O)c4ccccc4)=C\CC(C)C(C2)N(C)CCC31.
What is the InChIKey of [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate?
The InChIKey is CARZCPDQSXGPOW-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16-9-11-22(30-26(28)17-7-5-4-6-8-17)24-19-13-14-27(2)20(16)15-18-10-12-21(29-3)25(31-24)23(18)19/h4-8,10-12,16,19-20,24H,9,13-15H2,1-3H3/b22-11+.
What are the key properties of [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate?
[(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate has a molecular weight of 419.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-4-methoxy-11,13-dimethyl-6-oxa-13-azatetracyclo[10.5.1.05,17.07,16]octadeca-1(17),2,4,8-tetraen-8-yl] benzoate is sourced from PubChem (CID 134186040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).