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

C24H25NO3 — CID 98185577

IUPAC(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cccc(/C=C2/C(=O)/C(=C/c3cccc(OC)c3)[C@H]3CC[C@H]2N3C)c1
InChIInChI=1S/C24H25NO3/c1-25-22-10-11-23(25)21(15-17-7-5-9-19(13-17)28-3)24(26)20(22)14-16-6-4-8-18(12-16)27-2/h4-9,12-15,22-23H,10-11H2,1-3H3/b20-14+,21-15+/t22-,23-/m1/s1
InChIKeyUVAFOFIZKCEFLP-KTTVPDLZSA-N
MW375.47 g/mol
LogP4.22
Rot. Bonds4

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

(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98185577) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98185577
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1cccc(/C=C2/C(=O)/C(=C/c3cccc(OC)c3)[C@H]3CC[C@H]2N3C)c1
InChIInChI=1S/C24H25NO3/c1-25-22-10-11-23(25)21(15-17-7-5-9-19(13-17)28-3)24(26)20(22)14-16-6-4-8-18(12-16)27-2/h4-9,12-15,22-23H,10-11H2,1-3H3/b20-14+,21-15+/t22-,23-/m1/s1
InChIKeyUVAFOFIZKCEFLP-KTTVPDLZSA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 51129084
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CID 67064982
5-methoxy-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642958
(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 2259996
3-[(3-methoxyphenyl)methylidene]-2-phenylchromen-4-one
CID 2728586
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642810
(2Z)-2-[(3-methoxyphenyl)methylidene]-4-phenoxycyclohexan-1-one
CID 68642752
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
2-[(2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 2933904
(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 71964007
(4E)-4-[(3-methoxyphenyl)methylidene]-5-propan-2-ylidenecyclopentane-1,3-dione
CID 59877789

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 98185577) is (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is COc1cccc(/C=C2/C(=O)/C(=C/c3cccc(OC)c3)[C@H]3CC[C@H]2N3C)c1.
What is the InChIKey of (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UVAFOFIZKCEFLP-KTTVPDLZSA-N. The full InChI is InChI=1S/C24H25NO3/c1-25-22-10-11-23(25)21(15-17-7-5-9-19(13-17)28-3)24(26)20(22)14-16-6-4-8-18(12-16)27-2/h4-9,12-15,22-23H,10-11H2,1-3H3/b20-14+,21-15+/t22-,23-/m1/s1.
What are the key properties of (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 375.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98185577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).