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

C27H31NO5 — CID 155553686

IUPAC(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCN1[C@@H]2CC[C@H]1/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31NO5/c1-6-28-21-9-10-22(28)20(14-18-8-12-24(31-3)26(16-18)33-5)27(29)19(21)13-17-7-11-23(30-2)25(15-17)32-4/h7-8,11-16,21-22H,6,9-10H2,1-5H3/b19-13+,20-14+/t21-,22+
InChIKeyUWOXCQIAKONBFZ-BNPHYSGUSA-N
MW449.55 g/mol
LogP4.62
Rot. Bonds7

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

(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 155553686) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID155553686
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCN1[C@@H]2CC[C@H]1/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31NO5/c1-6-28-21-9-10-22(28)20(14-18-8-12-24(31-3)26(16-18)33-5)27(29)19(21)13-17-7-11-23(30-2)25(15-17)32-4/h7-8,11-16,21-22H,6,9-10H2,1-5H3/b19-13+,20-14+/t21-,22+
InChIKeyUWOXCQIAKONBFZ-BNPHYSGUSA-N
XLogP4.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one (CID 155553686) is (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one is CCN1[C@@H]2CC[C@H]1/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UWOXCQIAKONBFZ-BNPHYSGUSA-N. The full InChI is InChI=1S/C27H31NO5/c1-6-28-21-9-10-22(28)20(14-18-8-12-24(31-3)26(16-18)33-5)27(29)19(21)13-17-7-11-23(30-2)25(15-17)32-4/h7-8,11-16,21-22H,6,9-10H2,1-5H3/b19-13+,20-14+/t21-,22+.
What are the key properties of (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 449.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 155553686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).