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

C28H33NO5 — CID 155812722

IUPAC(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCN1[C@@H]2CC[C@H]1/C(=C\c1cc(OC)ccc1OC)C(=O)/C2=C/c1cc(OC)ccc1OC
InChIInChI=1S/C28H33NO5/c1-6-13-29-24-9-10-25(29)23(17-19-15-21(32-3)8-12-27(19)34-5)28(30)22(24)16-18-14-20(31-2)7-11-26(18)33-4/h7-8,11-12,14-17,24-25H,6,9-10,13H2,1-5H3/b22-16+,23-17+/t24-,25+
InChIKeyHKUMCSDNGZFMME-RZQKHREGSA-N
MW463.57 g/mol
LogP5.01
Rot. Bonds8

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

(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 155812722) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID155812722
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCN1[C@@H]2CC[C@H]1/C(=C\c1cc(OC)ccc1OC)C(=O)/C2=C/c1cc(OC)ccc1OC
InChIInChI=1S/C28H33NO5/c1-6-13-29-24-9-10-25(29)23(17-19-15-21(32-3)8-12-27(19)34-5)28(30)22(24)16-18-14-20(31-2)7-11-26(18)33-4/h7-8,11-12,14-17,24-25H,6,9-10,13H2,1-5H3/b22-16+,23-17+/t24-,25+
InChIKeyHKUMCSDNGZFMME-RZQKHREGSA-N
XLogP5.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.01
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

(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]piperidin-4-one
CID 76316753
(1R,2E,4E,5S)-2,4-bis[(3,4-dimethoxyphenyl)methylidene]-8-ethyl-8-azabicyclo[3.2.1]octan-3-one
CID 155553686
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 1587435
(3E,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 2390438
(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 6938057
3,5-Bis(2,3-dimethoxybenzylidene)-1-propyl-4-piperidinone
CID 2053775
(3-methoxyphenyl){1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone
CID 16189778
(3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 17297493
(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 15517828
(3e,5e)-3,5-Bis(2,5-dimethoxybenzylidene)-1-t-butoxycarbonylpiperidin-4-one
CID 45380914
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 13306030
(2Z,4E)-2,4-Bis[(2-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 45105991

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one (CID 155812722) is (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one is CCCN1[C@@H]2CC[C@H]1/C(=C\c1cc(OC)ccc1OC)C(=O)/C2=C/c1cc(OC)ccc1OC.
What is the InChIKey of (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is HKUMCSDNGZFMME-RZQKHREGSA-N. The full InChI is InChI=1S/C28H33NO5/c1-6-13-29-24-9-10-25(29)23(17-19-15-21(32-3)8-12-27(19)34-5)28(30)22(24)16-18-14-20(31-2)7-11-26(18)33-4/h7-8,11-12,14-17,24-25H,6,9-10,13H2,1-5H3/b22-16+,23-17+/t24-,25+.
What are the key properties of (1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5S)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 463.57 g/mol, XLogP of 5.01, 8 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[(2,5-dimethoxyphenyl)methylidene]-8-propyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 155812722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).