2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C20H31N3O — CID 133125072

IUPAC2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCC(C)(N)C(=O)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C20H31N3O/c1-20(2,21)19(24)23-14-17-10-11-18(23)15-22(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15,21H2,1-2H3/t17-,18+/m1/s1
InChIKeySIUXFBLTFNDDLP-MSOLQXFVSA-N
MW329.49 g/mol
LogP2.28
Rot. Bonds5

About 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133125072) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133125072
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCC(C)(N)C(=O)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C20H31N3O/c1-20(2,21)19(24)23-14-17-10-11-18(23)15-22(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15,21H2,1-2H3/t17-,18+/m1/s1
InChIKeySIUXFBLTFNDDLP-MSOLQXFVSA-N
XLogP2.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133116130
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
(1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72940636
5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72859131
3-[2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1,3-oxazolidin-2-one
CID 72852468
(2-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72843337
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72850863
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133119295

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133125072) is 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CC(C)(N)C(=O)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2.
What is the InChIKey of 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is SIUXFBLTFNDDLP-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N3O/c1-20(2,21)19(24)23-14-17-10-11-18(23)15-22(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15,21H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).