[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C26H31NO2 — CID 46890102

IUPAC[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1/C=C/c1ccccc1
InChIInChI=1S/C26H31NO2/c1-25(2)15-22-16-26(3,17-25)18-27(22)24(28)21-13-12-20(23(14-21)29-4)11-10-19-8-6-5-7-9-19/h5-14,22H,15-18H2,1-4H3/b11-10+/t22-,26-/m1/s1
InChIKeyLGECFSPXBTWJLX-RGPSFKGRSA-N
MW389.54 g/mol
LogP5.91
Rot. Bonds4

About [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890102) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890102
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1/C=C/c1ccccc1
InChIInChI=1S/C26H31NO2/c1-25(2)15-22-16-26(3,17-25)18-27(22)24(28)21-13-12-20(23(14-21)29-4)11-10-19-8-6-5-7-9-19/h5-14,22H,15-18H2,1-4H3/b11-10+/t22-,26-/m1/s1
InChIKeyLGECFSPXBTWJLX-RGPSFKGRSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890102) is [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1/C=C/c1ccccc1.
What is the InChIKey of [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is LGECFSPXBTWJLX-RGPSFKGRSA-N. The full InChI is InChI=1S/C26H31NO2/c1-25(2)15-22-16-26(3,17-25)18-27(22)24(28)21-13-12-20(23(14-21)29-4)11-10-19-8-6-5-7-9-19/h5-14,22H,15-18H2,1-4H3/b11-10+/t22-,26-/m1/s1.
What are the key properties of [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 389.54 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(E)-2-phenylethenyl]phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).