(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one

C17H22N2O — CID 129424094

IUPAC(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)/C=C/c1ccccc1)CC2
InChIInChI=1S/C17H22N2O/c1-18-15-8-9-16(18)13-19(12-11-15)17(20)10-7-14-5-3-2-4-6-14/h2-7,10,15-16H,8-9,11-13H2,1H3/b10-7+/t15-,16-/m0/s1
InChIKeySLCKBKNDFCKMCE-MOVUHUBBSA-N
MW270.38 g/mol
LogP2.39
Rot. Bonds2

About (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one (PubChem CID 129424094) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
PubChem CID129424094
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)/C=C/c1ccccc1)CC2
InChIInChI=1S/C17H22N2O/c1-18-15-8-9-16(18)13-19(12-11-15)17(20)10-7-14-5-3-2-4-6-14/h2-7,10,15-16H,8-9,11-13H2,1H3/b10-7+/t15-,16-/m0/s1
InChIKeySLCKBKNDFCKMCE-MOVUHUBBSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
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3-[1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
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(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one (CID 129424094) is (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one is CN1[C@H]2CC[C@H]1CN(C(=O)/C=C/c1ccccc1)CC2.
What is the InChIKey of (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SLCKBKNDFCKMCE-MOVUHUBBSA-N. The full InChI is InChI=1S/C17H22N2O/c1-18-15-8-9-16(18)13-19(12-11-15)17(20)10-7-14-5-3-2-4-6-14/h2-7,10,15-16H,8-9,11-13H2,1H3/b10-7+/t15-,16-/m0/s1.
What are the key properties of (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one has a molecular weight of 270.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 129424094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).