4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one

C20H27N3O2 — CID 119634812

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O
InChIInChI=1S/C20H27N3O2/c1-14(15-5-3-2-4-6-15)23-12-16(11-19(23)24)20(25)22-10-9-17-7-8-18(13-22)21-17/h2-6,14,16-18,21H,7-13H2,1H3
InChIKeyLDMOQYIFIBGTNN-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.95
Rot. Bonds3

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 119634812) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
PubChem CID119634812
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCC(c1ccccc1)N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O
InChIInChI=1S/C20H27N3O2/c1-14(15-5-3-2-4-6-15)23-12-16(11-19(23)24)20(25)22-10-9-17-7-8-18(13-22)21-17/h2-6,14,16-18,21H,7-13H2,1H3
InChIKeyLDMOQYIFIBGTNN-UHFFFAOYSA-N
XLogP1.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(methylamino)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119559645
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119538330
(3S)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 9266562
(3S)-1-[(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 9266561
2,2-dichloro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108564813
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one;hydrochloride
CID 119592627
methyl N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
CID 108564816
4-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110888059
2,2,2-trifluoro-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548701
1-(1-phenylethyl)-4-[4-(2-sulfanylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535383
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one (CID 119634812) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one is CC(c1ccccc1)N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one?
The InChIKey is LDMOQYIFIBGTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(15-5-3-2-4-6-15)23-12-16(11-19(23)24)20(25)22-10-9-17-7-8-18(13-22)21-17/h2-6,14,16-18,21H,7-13H2,1H3.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 341.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 119634812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).