1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one

C22H31N3O2 — CID 72867451

IUPAC1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C22H31N3O2/c26-21-8-4-12-23(21)13-5-9-22(27)25-16-19-10-11-20(17-25)24(15-19)14-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20-/m1/s1
InChIKeyCWLHWAMBXRQGPY-WOJBJXKFSA-N
MW369.51 g/mol
LogP2.51
Rot. Bonds6

About 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 72867451) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID72867451
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C22H31N3O2/c26-21-8-4-12-23(21)13-5-9-22(27)25-16-19-10-11-20(17-25)24(15-19)14-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20-/m1/s1
InChIKeyCWLHWAMBXRQGPY-WOJBJXKFSA-N
XLogP2.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 133138254
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
3-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 133111541
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 70764057
1-(6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-3-(5-methylpyrazol-1-yl)propan-1-one
CID 78084691
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72919928
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-morpholin-4-ylethanone
CID 72897982
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
1-[4-oxo-4-(3-phenylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 74251567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one (CID 72867451) is 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one is O=C1CCCN1CCCC(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is CWLHWAMBXRQGPY-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21-8-4-12-23(21)13-5-9-22(27)25-16-19-10-11-20(17-25)24(15-19)14-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20-/m1/s1.
What are the key properties of 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 369.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 72867451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).