1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C22H25N3O — CID 91942752

IUPAC1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2ccnc2)cc1)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C22H25N3O/c26-22(25-14-19-10-17-9-18(11-19)13-21(25)12-17)6-3-16-1-4-20(5-2-16)24-8-7-23-15-24/h1-8,15,17-19,21H,9-14H2
InChIKeyPWCXWQRWRQAAPR-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 91942752) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID91942752
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2ccnc2)cc1)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C22H25N3O/c26-22(25-14-19-10-17-9-18(11-19)13-21(25)12-17)6-3-16-1-4-20(5-2-16)24-8-7-23-15-24/h1-8,15,17-19,21H,9-14H2
InChIKeyPWCXWQRWRQAAPR-UHFFFAOYSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 154762891
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72696904
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 111539599
(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
CID 159283055
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-imidazol-1-ylphenyl)ethanone
CID 126840362
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983

Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 91942752) is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(-n2ccnc2)cc1)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is PWCXWQRWRQAAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22(25-14-19-10-17-9-18(11-19)13-21(25)12-17)6-3-16-1-4-20(5-2-16)24-8-7-23-15-24/h1-8,15,17-19,21H,9-14H2.
What are the key properties of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 91942752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).