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

C28H33NO7 — CID 98185570

IUPAC(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cc(/C=C2/C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)[C@H]3CC[C@H]2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO7/c1-29-20-8-9-21(29)19(11-17-14-24(33-4)28(36-7)25(15-17)34-5)26(30)18(20)10-16-12-22(31-2)27(35-6)23(13-16)32-3/h10-15,20-21H,8-9H2,1-7H3/b18-10+,19-11+/t20-,21-/m1/s1
InChIKeyNJOXYNZFHACETL-KMVCDMAPSA-N
MW495.57 g/mol
LogP4.25
Rot. Bonds8

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

(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98185570) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98185570
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cc(/C=C2/C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)[C@H]3CC[C@H]2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO7/c1-29-20-8-9-21(29)19(11-17-14-24(33-4)28(36-7)25(15-17)34-5)26(30)18(20)10-16-12-22(31-2)27(35-6)23(13-16)32-3/h10-15,20-21H,8-9H2,1-7H3/b18-10+,19-11+/t20-,21-/m1/s1
InChIKeyNJOXYNZFHACETL-KMVCDMAPSA-N
XLogP4.25
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 118707694
(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclopropane-1-carbaldehyde
CID 50905644
[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid
CID 52947975
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 6024938
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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CID 136894594
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 10971712
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
CID 162673644
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CID 760516

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (CID 98185570) is (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is COc1cc(/C=C2/C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)[C@H]3CC[C@H]2N3C)cc(OC)c1OC.
What is the InChIKey of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NJOXYNZFHACETL-KMVCDMAPSA-N. The full InChI is InChI=1S/C28H33NO7/c1-29-20-8-9-21(29)19(11-17-14-24(33-4)28(36-7)25(15-17)34-5)26(30)18(20)10-16-12-22(31-2)27(35-6)23(13-16)32-3/h10-15,20-21H,8-9H2,1-7H3/b18-10+,19-11+/t20-,21-/m1/s1.
What are the key properties of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 495.57 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3,4,5-trimethoxyphenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98185570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).