(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H31N3O — CID 70740687

IUPAC(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(CCN)c1)C2
InChIInChI=1S/C21H31N3O/c1-16(2)9-11-24-20-7-6-19(21(24)25)14-23(15-20)13-18-5-3-4-17(12-18)8-10-22/h3-5,9,12,19-20H,6-8,10-11,13-15,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyVSNZNTHIKDUYLT-VQTJNVASSA-N
MW341.50 g/mol
LogP2.58
Rot. Bonds6

About (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70740687) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70740687
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(CCN)c1)C2
InChIInChI=1S/C21H31N3O/c1-16(2)9-11-24-20-7-6-19(21(24)25)14-23(15-20)13-18-5-3-4-17(12-18)8-10-22/h3-5,9,12,19-20H,6-8,10-11,13-15,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyVSNZNTHIKDUYLT-VQTJNVASSA-N
XLogP2.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(1S,5R)-3-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72894763
9-hydroxy-2-[[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72866038
(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117504
(1S,5R)-6-(3-methylbut-2-enyl)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70785582
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 84793792
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1R,5S)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129653
(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70740687) is (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(CCN)c1)C2.
What is the InChIKey of (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VSNZNTHIKDUYLT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31N3O/c1-16(2)9-11-24-20-7-6-19(21(24)25)14-23(15-20)13-18-5-3-4-17(12-18)8-10-22/h3-5,9,12,19-20H,6-8,10-11,13-15,22H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 341.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[3-(2-aminoethyl)phenyl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).