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

C26H32N2O2 — CID 44573653

IUPAC(1R,2Z,5R)-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+/m1/s1
InChIKeyMVWQSYPTCKGEGK-FLALMRSMSA-N
MW404.55 g/mol
LogP4.62
Rot. Bonds7

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

(1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 44573653) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
PubChem CID44573653
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(1R,2Z,5R)-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+/m1/s1
InChIKeyMVWQSYPTCKGEGK-FLALMRSMSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane (CID 44573653) is (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,2Z,5R)-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 (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is MVWQSYPTCKGEGK-FLALMRSMSA-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+/m1/s1.
What are the key properties of (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane?
(1R,2Z,5R)-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 (1R,2Z,5R)-2-benzylidene-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 44573653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).