[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate

C26H31NO4 — CID 129073698

IUPAC[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate
SMILESC/C=C(/OC(=O)c1ccccc1)[C@@H]1OC2=C(OC)C=CC3C[C@@H]4[C@H](C)[C@@]1(CCN4C)C23
InChIInChI=1S/C26H31NO4/c1-5-20(30-25(28)17-9-7-6-8-10-17)24-26-13-14-27(3)19(16(26)2)15-18-11-12-21(29-4)23(31-24)22(18)26/h5-12,16,18-19,22,24H,13-15H2,1-4H3/b20-5+/t16-,18?,19+,22?,24-,26-/m0/s1
InChIKeyRLGUGFPYMBUUFN-IOLPOUQWSA-N
MW421.54 g/mol
LogP4.54
Rot. Bonds4

About [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate

[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate (PubChem CID 129073698) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate
PubChem CID129073698
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate
SMILESC/C=C(/OC(=O)c1ccccc1)[C@@H]1OC2=C(OC)C=CC3C[C@@H]4[C@H](C)[C@@]1(CCN4C)C23
InChIInChI=1S/C26H31NO4/c1-5-20(30-25(28)17-9-7-6-8-10-17)24-26-13-14-27(3)19(16(26)2)15-18-11-12-21(29-4)23(31-24)22(18)26/h5-12,16,18-19,22,24H,13-15H2,1-4H3/b20-5+/t16-,18?,19+,22?,24-,26-/m0/s1
InChIKeyRLGUGFPYMBUUFN-IOLPOUQWSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate?
The IUPAC name of [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate (CID 129073698) is [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate.
What is the SMILES notation for [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate?
The canonical SMILES for [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate is C/C=C(/OC(=O)c1ccccc1)[C@@H]1OC2=C(OC)C=CC3C[C@@H]4[C@H](C)[C@@]1(CCN4C)C23.
What is the InChIKey of [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate?
The InChIKey is RLGUGFPYMBUUFN-IOLPOUQWSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-20(30-25(28)17-9-7-6-8-10-17)24-26-13-14-27(3)19(16(26)2)15-18-11-12-21(29-4)23(31-24)22(18)26/h5-12,16,18-19,22,24H,13-15H2,1-4H3/b20-5+/t16-,18?,19+,22?,24-,26-/m0/s1.
What are the key properties of [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate?
[(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate has a molecular weight of 421.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(1S,2R,10R,15R)-5-methoxy-11,15-dimethyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6-dien-2-yl]prop-1-enyl] benzoate is sourced from PubChem (CID 129073698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).