2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

C23H27N3O — CID 66669608

IUPAC2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C23H27N3O/c1-17(14-18-6-3-2-4-7-18)23(27)25-22-20-9-12-26(13-10-20)21(22)15-19-8-5-11-24-16-19/h2-8,11,14,16,20-22H,9-10,12-13,15H2,1H3,(H,25,27)
InChIKeyKFPTXAUKYBTSEX-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.31
Rot. Bonds5

About 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (PubChem CID 66669608) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
PubChem CID66669608
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C23H27N3O/c1-17(14-18-6-3-2-4-7-18)23(27)25-22-20-9-12-26(13-10-20)21(22)15-19-8-5-11-24-16-19/h2-8,11,14,16,20-22H,9-10,12-13,15H2,1H3,(H,25,27)
InChIKeyKFPTXAUKYBTSEX-UHFFFAOYSA-N
XLogP3.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 71459157
3-(furan-3-yl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669662
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11545645
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
1-(2-methylthiophen-3-yl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 66669578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The IUPAC name of 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (CID 66669608) is 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is CC(=Cc1ccccc1)C(=O)NC1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The InChIKey is KFPTXAUKYBTSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-17(14-18-6-3-2-4-7-18)23(27)25-22-20-9-12-26(13-10-20)21(22)15-19-8-5-11-24-16-19/h2-8,11,14,16,20-22H,9-10,12-13,15H2,1H3,(H,25,27).
What are the key properties of 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is sourced from PubChem (CID 66669608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).