(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride

C24H28ClNO3 — CID 6432634

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride
SMILESCOc1ccc(/C(=C\c2ccccc2)C(=O)OC2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-25-19-10-11-20(25)16-22(15-19)28-24(26)23(14-17-6-4-3-5-7-17)18-8-12-21(27-2)13-9-18;/h3-9,12-14,19-20,22H,10-11,15-16H2,1-2H3;1H/b23-14+;
InChIKeyOQHHZEFVSMQGHE-MHVDTSALSA-N
MW413.95 g/mol
LogP4.83
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride (PubChem CID 6432634) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride
PubChem CID6432634
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride
SMILESCOc1ccc(/C(=C\c2ccccc2)C(=O)OC2CC3CCC(C2)N3C)cc1.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-25-19-10-11-20(25)16-22(15-19)28-24(26)23(14-17-6-4-3-5-7-17)18-8-12-21(27-2)13-9-18;/h3-9,12-14,19-20,22H,10-11,15-16H2,1-2H3;1H/b23-14+;
InChIKeyOQHHZEFVSMQGHE-MHVDTSALSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride
CID 20838548
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-2-[4-[[4-[(Z)-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-oxo-1-phenylprop-1-en-2-yl]phenyl]diazenyl]phenyl]-3-phenylprop-2-enoate;dihydrochloride
CID 6444990
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate
CID 20838553
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
CID 20838551
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride
CID 6445001
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
CID 20840882
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate;hydrochloride
CID 21118681
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enoate chloride
CID 6434993
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,3-diphenylprop-2-enamide
CID 67845558
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride (CID 6432634) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride is COc1ccc(/C(=C\c2ccccc2)C(=O)OC2CC3CCC(C2)N3C)cc1.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride?
The InChIKey is OQHHZEFVSMQGHE-MHVDTSALSA-N. The full InChI is InChI=1S/C24H27NO3.ClH/c1-25-19-10-11-20(25)16-22(15-19)28-24(26)23(14-17-6-4-3-5-7-17)18-8-12-21(27-2)13-9-18;/h3-9,12-14,19-20,22H,10-11,15-16H2,1-2H3;1H/b23-14+;.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-methoxyphenyl)-3-phenylprop-2-enoate;hydrochloride is sourced from PubChem (CID 6432634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).