5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one

C15H18BrN3O2 — CID 174187156

IUPAC5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
SMILESO=C1CCC(CNCCN2Cc3cc(Br)ccc3C2=O)N1
InChIInChI=1S/C15H18BrN3O2/c16-11-1-3-13-10(7-11)9-19(15(13)21)6-5-17-8-12-2-4-14(20)18-12/h1,3,7,12,17H,2,4-6,8-9H2,(H,18,20)
InChIKeyLFDJFORMAHHYIE-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.27
Rot. Bonds5

About 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one

5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 174187156) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
PubChem CID174187156
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one
SMILESO=C1CCC(CNCCN2Cc3cc(Br)ccc3C2=O)N1
InChIInChI=1S/C15H18BrN3O2/c16-11-1-3-13-10(7-11)9-19(15(13)21)6-5-17-8-12-2-4-14(20)18-12/h1,3,7,12,17H,2,4-6,8-9H2,(H,18,20)
InChIKeyLFDJFORMAHHYIE-UHFFFAOYSA-N
XLogP1.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 171854654
5-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 59276302
[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate
CID 174187186
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 166516611
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078241
6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 170696712
5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696938
5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 166151485
2,4-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 113345292
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
CID 60727673

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one (CID 174187156) is 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one is O=C1CCC(CNCCN2Cc3cc(Br)ccc3C2=O)N1.
What is the InChIKey of 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
The InChIKey is LFDJFORMAHHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-11-1-3-13-10(7-11)9-19(15(13)21)6-5-17-8-12-2-4-14(20)18-12/h1,3,7,12,17H,2,4-6,8-9H2,(H,18,20).
What are the key properties of 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one?
5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 352.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 174187156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).