(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane

C25H30N2O — CID 44573612

IUPAC(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m0/s1
InChIKeyDMIJLPDYIZRQGT-SUVUEDDMSA-N
MW374.53 g/mol
LogP4.61
Rot. Bonds6

About (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane

(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44573612) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44573612
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
SMILESC=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIInChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m0/s1
InChIKeyDMIJLPDYIZRQGT-SUVUEDDMSA-N
XLogP4.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44573612) is (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is C=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1.
What is the InChIKey of (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is DMIJLPDYIZRQGT-SUVUEDDMSA-N. The full InChI is InChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m0/s1.
What are the key properties of (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 374.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5S)-2-benzylidene-8-[(4-methoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44573612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).