(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C26H29NO5 — CID 98185544

IUPAC(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cccc(/C=C2\C(=O)/C(=C/c3cccc(OC)c3OC)[C@H]3CC[C@H]2N3C)c1OC
InChIInChI=1S/C26H29NO5/c1-27-20-12-13-21(27)19(15-17-9-7-11-23(30-3)26(17)32-5)24(28)18(20)14-16-8-6-10-22(29-2)25(16)31-4/h6-11,14-15,20-21H,12-13H2,1-5H3/b18-14-,19-15+/t20-,21-/m1/s1
InChIKeyZEIYZPHCACFGPC-GJVFCADDSA-N
MW435.52 g/mol
LogP4.23
Rot. Bonds6

About (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98185544) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98185544
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cccc(/C=C2\C(=O)/C(=C/c3cccc(OC)c3OC)[C@H]3CC[C@H]2N3C)c1OC
InChIInChI=1S/C26H29NO5/c1-27-20-12-13-21(27)19(15-17-9-7-11-23(30-3)26(17)32-5)24(28)18(20)14-16-8-6-10-22(29-2)25(16)31-4/h6-11,14-15,20-21H,12-13H2,1-5H3/b18-14-,19-15+/t20-,21-/m1/s1
InChIKeyZEIYZPHCACFGPC-GJVFCADDSA-N
XLogP4.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 98185570
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
2-cyclopentyl-5-[(2,3-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 3709426
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one
CID 155812722
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 67064616
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
4-[(2,3-dimethoxyphenyl)methylidene]-2-methylidene-1,3-oxazolidin-5-one
CID 56610478
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6023343

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 98185544) is (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is COc1cccc(/C=C2\C(=O)/C(=C/c3cccc(OC)c3OC)[C@H]3CC[C@H]2N3C)c1OC.
What is the InChIKey of (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is ZEIYZPHCACFGPC-GJVFCADDSA-N. The full InChI is InChI=1S/C26H29NO5/c1-27-20-12-13-21(27)19(15-17-9-7-11-23(30-3)26(17)32-5)24(28)18(20)14-16-8-6-10-22(29-2)25(16)31-4/h6-11,14-15,20-21H,12-13H2,1-5H3/b18-14-,19-15+/t20-,21-/m1/s1.
What are the key properties of (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 435.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98185544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).