1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one

C25H36N2O2 — CID 58044840

IUPAC1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)C[C@@H]1CCN(c2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1
InChIInChI=1S/C25H36N2O2/c1-18(2)13-24(28)14-21-11-12-26(17-21)23-9-7-22(8-10-23)25(29)27-15-19-3-4-20(16-27)6-5-19/h7-10,18-21H,3-6,11-17H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyLZFBOODVEKMLQU-CBNMVNINSA-N
MW396.58 g/mol
LogP4.78
Rot. Bonds6

About 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one

1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one (PubChem CID 58044840) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one
PubChem CID58044840
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)C[C@@H]1CCN(c2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1
InChIInChI=1S/C25H36N2O2/c1-18(2)13-24(28)14-21-11-12-26(17-21)23-9-7-22(8-10-23)25(29)27-15-19-3-4-20(16-27)6-5-19/h7-10,18-21H,3-6,11-17H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyLZFBOODVEKMLQU-CBNMVNINSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-azabicyclo[3.2.2]nonan-3-yl-[4-(3-phenylmethoxypyrrolidin-1-yl)phenyl]methanone
CID 24957914
1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 58032837
N-[1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 24951082
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70723868
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
3-methyl-1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150429
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 110640720
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-methylbutan-1-amine
CID 83467641
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 166217219

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one (CID 58044840) is 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one is CC(C)CC(=O)C[C@@H]1CCN(c2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1.
What is the InChIKey of 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one?
The InChIKey is LZFBOODVEKMLQU-CBNMVNINSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-18(2)13-24(28)14-21-11-12-26(17-21)23-9-7-22(8-10-23)25(29)27-15-19-3-4-20(16-27)6-5-19/h7-10,18-21H,3-6,11-17H2,1-2H3/t19?,20?,21-/m0/s1.
What are the key properties of 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one?
1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one has a molecular weight of 396.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenyl]pyrrolidin-3-yl]-4-methylpentan-2-one is sourced from PubChem (CID 58044840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).