(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

C23H27N3O3 — CID 11545645

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)ccc1O
InChIInChI=1S/C23H27N3O3/c1-29-21-14-16(4-6-20(21)27)5-7-22(28)25-23-18-8-11-26(12-9-18)19(23)13-17-3-2-10-24-15-17/h2-7,10,14-15,18-19,23,27H,8-9,11-13H2,1H3,(H,25,28)/b7-5+
InChIKeyNMDRJVMUHHSXPO-FNORWQNLSA-N
MW393.49 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (PubChem CID 11545645) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
PubChem CID11545645
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)ccc1O
InChIInChI=1S/C23H27N3O3/c1-29-21-14-16(4-6-20(21)27)5-7-22(28)25-23-18-8-11-26(12-9-18)19(23)13-17-3-2-10-24-15-17/h2-7,10,14-15,18-19,23,27H,8-9,11-13H2,1H3,(H,25,28)/b7-5+
InChIKeyNMDRJVMUHHSXPO-FNORWQNLSA-N
XLogP2.63
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836
3-(furan-3-yl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669662
3-(3-methylthiophen-2-yl)-N-[(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66776506
1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 25000593
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10406925
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
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (CID 11545645) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is COc1cc(/C=C/C(=O)NC2C3CCN(CC3)C2Cc2cccnc2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The InChIKey is NMDRJVMUHHSXPO-FNORWQNLSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-21-14-16(4-6-20(21)27)5-7-22(28)25-23-18-8-11-26(12-9-18)19(23)13-17-3-2-10-24-15-17/h2-7,10,14-15,18-19,23,27H,8-9,11-13H2,1H3,(H,25,28)/b7-5+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is sourced from PubChem (CID 11545645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).