1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C19H26N2O — CID 98178070

IUPAC1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1[C@H]2CC[C@H]1CN(C/C(C)=C/c1ccccc1)C2
InChIInChI=1S/C19H26N2O/c1-3-19(22)21-17-9-10-18(21)14-20(13-17)12-15(2)11-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3/b15-11+/t17-,18-/m0/s1
InChIKeyRQUSKNJBURBAJD-JSGPFIJYSA-N
MW298.43 g/mol
LogP3.18
Rot. Bonds4

About 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 98178070) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID98178070
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1[C@H]2CC[C@H]1CN(C/C(C)=C/c1ccccc1)C2
InChIInChI=1S/C19H26N2O/c1-3-19(22)21-17-9-10-18(21)14-20(13-17)12-15(2)11-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3/b15-11+/t17-,18-/m0/s1
InChIKeyRQUSKNJBURBAJD-JSGPFIJYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

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Related Compounds

Azaprocin
CID 6433185
3,8-Diazabicyclo(3.2.1)octane, 8-cinnamyl-3-propionyl-
CID 6433297
Methyl-AP-237
CID 6447699
3-Phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6467280
cis-1-Methyl-5-(phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 42631007
3-(4-Methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3842538
1-Butanone, 1-(4-(3-phenyl-2-propen-1-yl)-1-piperazinyl)-, hydrochloride (1:1)
CID 86617
1-N-butyryl-4-cinnamylpiperazine
CID 6005081
N-Methyl-trans-2,5-dimethyl-N'-cinnamoylpiperazine
CID 6441979
1-Cyclopentyl-4-(phenylacetyl)piperazine
CID 828796
2-ethyl-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}hexan-1-one
CID 5310767
N-benzyl-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 6224194

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 98178070) is 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1[C@H]2CC[C@H]1CN(C/C(C)=C/c1ccccc1)C2.
What is the InChIKey of 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is RQUSKNJBURBAJD-JSGPFIJYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-3-19(22)21-17-9-10-18(21)14-20(13-17)12-15(2)11-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3/b15-11+/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 298.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 98178070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).