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

C26H32N2O2 — CID 44573652

IUPAC(1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C26H32N2O2/c1-4-14-27-19-25-21(15-20-8-6-5-7-9-20)10-12-23(27)18-28(25)17-22-11-13-24(29-2)16-26(22)30-3/h4-9,11,13,15-16,23,25H,1,10,12,14,17-19H2,2-3H3/b21-15-/t23-,25+/m0/s1
InChIKeyMVWQSYPTCKGEGK-DDTHFDABSA-N
MW404.55 g/mol
LogP4.62
Rot. Bonds7

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

(1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44573652) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44573652
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C26H32N2O2/c1-4-14-27-19-25-21(15-20-8-6-5-7-9-20)10-12-23(27)18-28(25)17-22-11-13-24(29-2)16-26(22)30-3/h4-9,11,13,15-16,23,25H,1,10,12,14,17-19H2,2-3H3/b21-15-/t23-,25+/m0/s1
InChIKeyMVWQSYPTCKGEGK-DDTHFDABSA-N
XLogP4.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88696
CID 88696
CID 783532
CID 783532
CID 76313525
CID 76313525
CID 765825
CID 765825
CID 44573570
CID 44573570
CID 44573612
CID 44573612
CID 44573741
CID 44573741
CID 44573783
CID 44573783
CID 792721
CID 792721
CID 69084057
CID 69084057
CID 1112833
CID 1112833
CID 2845444
CID 2845444

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44573652) is (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is MVWQSYPTCKGEGK-DDTHFDABSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-14-27-19-25-21(15-20-8-6-5-7-9-20)10-12-23(27)18-28(25)17-22-11-13-24(29-2)16-26(22)30-3/h4-9,11,13,15-16,23,25H,1,10,12,14,17-19H2,2-3H3/b21-15-/t23-,25+/m0/s1.
What are the key properties of (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 404.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5S)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44573652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).