(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one

C20H26INO — CID 101167095

IUPAC(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)CC/C=C/I)N3C)cc1
InChIInChI=1S/C20H26INO/c1-14-6-8-15(9-7-14)17-13-16-10-11-18(22(16)2)20(17)19(23)5-3-4-12-21/h4,6-9,12,16-18,20H,3,5,10-11,13H2,1-2H3/b12-4+/t16-,17+,18+,20-/m0/s1
InChIKeyWPOWYXAYIRKXTG-NVDSVLOESA-N
MW423.34 g/mol
LogP4.86
Rot. Bonds5

About (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one

(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one (PubChem CID 101167095) has the molecular formula C20H26INO and a molecular weight of 423.34 g/mol. Its IUPAC name is (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
PubChem CID101167095
Molecular FormulaC20H26INO
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)CC/C=C/I)N3C)cc1
InChIInChI=1S/C20H26INO/c1-14-6-8-15(9-7-14)17-13-16-10-11-18(22(16)2)20(17)19(23)5-3-4-12-21/h4,6-9,12,16-18,20H,3,5,10-11,13H2,1-2H3/b12-4+/t16-,17+,18+,20-/m0/s1
InChIKeyWPOWYXAYIRKXTG-NVDSVLOESA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 57357926
(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 169444575
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone
CID 10449195
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 18396809
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10894873
1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 67843567
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456

Frequently Asked Questions

What is the IUPAC name of (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one?
The IUPAC name of (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one (CID 101167095) is (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one.
What is the SMILES notation for (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one?
The canonical SMILES for (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)CC/C=C/I)N3C)cc1.
What is the InChIKey of (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one?
The InChIKey is WPOWYXAYIRKXTG-NVDSVLOESA-N. The full InChI is InChI=1S/C20H26INO/c1-14-6-8-15(9-7-14)17-13-16-10-11-18(22(16)2)20(17)19(23)5-3-4-12-21/h4,6-9,12,16-18,20H,3,5,10-11,13H2,1-2H3/b12-4+/t16-,17+,18+,20-/m0/s1.
What are the key properties of (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one?
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one has a molecular weight of 423.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one is sourced from PubChem (CID 101167095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).