(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane

C26H33NO — CID 92533841

IUPAC(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane
SMILESCCCOc1ccc(/C(=C/CN2CC[C@@H]3CC[C@@H](C3)C2)c2ccccc2)cc1
InChIInChI=1S/C26H33NO/c1-2-18-28-25-12-10-24(11-13-25)26(23-6-4-3-5-7-23)15-17-27-16-14-21-8-9-22(19-21)20-27/h3-7,10-13,15,21-22H,2,8-9,14,16-20H2,1H3/b26-15+/t21-,22-/m0/s1
InChIKeyCCSKXBHTRMLWPQ-BGTIHQIHSA-N
MW375.56 g/mol
LogP6.03
Rot. Bonds7

About (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane

(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane (PubChem CID 92533841) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane
PubChem CID92533841
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane
SMILESCCCOc1ccc(/C(=C/CN2CC[C@@H]3CC[C@@H](C3)C2)c2ccccc2)cc1
InChIInChI=1S/C26H33NO/c1-2-18-28-25-12-10-24(11-13-25)26(23-6-4-3-5-7-23)15-17-27-16-14-21-8-9-22(19-21)20-27/h3-7,10-13,15,21-22H,2,8-9,14,16-20H2,1H3/b26-15+/t21-,22-/m0/s1
InChIKeyCCSKXBHTRMLWPQ-BGTIHQIHSA-N
XLogP6.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane (CID 92533841) is (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane is CCCOc1ccc(/C(=C/CN2CC[C@@H]3CC[C@@H](C3)C2)c2ccccc2)cc1.
What is the InChIKey of (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane?
The InChIKey is CCSKXBHTRMLWPQ-BGTIHQIHSA-N. The full InChI is InChI=1S/C26H33NO/c1-2-18-28-25-12-10-24(11-13-25)26(23-6-4-3-5-7-23)15-17-27-16-14-21-8-9-22(19-21)20-27/h3-7,10-13,15,21-22H,2,8-9,14,16-20H2,1H3/b26-15+/t21-,22-/m0/s1.
What are the key properties of (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane?
(1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane has a molecular weight of 375.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(E)-3-phenyl-3-(4-propoxyphenyl)prop-2-enyl]-3-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 92533841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).