2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one

C20H17BrN4O2 — CID 176906895

IUPAC2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one
SMILESNc1c[nH]c(CN2C(=O)c3ccccc3C2Cc2ncccc2Br)cc1=O
InChIInChI=1S/C20H17BrN4O2/c21-15-6-3-7-23-17(15)9-18-13-4-1-2-5-14(13)20(27)25(18)11-12-8-19(26)16(22)10-24-12/h1-8,10,18H,9,11,22H2,(H,24,26)
InChIKeyIAXRMZHUIOULDI-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.05
Rot. Bonds4

About 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one

2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one (PubChem CID 176906895) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one
PubChem CID176906895
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one
SMILESNc1c[nH]c(CN2C(=O)c3ccccc3C2Cc2ncccc2Br)cc1=O
InChIInChI=1S/C20H17BrN4O2/c21-15-6-3-7-23-17(15)9-18-13-4-1-2-5-14(13)20(27)25(18)11-12-8-19(26)16(22)10-24-12/h1-8,10,18H,9,11,22H2,(H,24,26)
InChIKeyIAXRMZHUIOULDI-UHFFFAOYSA-N
XLogP3.05
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
CID 176906615
2-[[(1R)-3-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1H-isoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 176906669
2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
CID 176906967
3-[(3-bromo-2-pyridinyl)methyl]-5-(2,2-dimethylpropyl)-1,3-diazinane-2,4-dione
CID 167779067
6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176907081
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906792
7-(2-bromophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 15697626
1-[(3-bromo-2-pyridinyl)methyl]-5-methylpyrrolidin-2-one
CID 130598530
3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176906527
ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate
CID 68830477
4-methyl-2-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
CID 167861269
4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
CID 123509522

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one (CID 176906895) is 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one is Nc1c[nH]c(CN2C(=O)c3ccccc3C2Cc2ncccc2Br)cc1=O.
What is the InChIKey of 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one?
The InChIKey is IAXRMZHUIOULDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-15-6-3-7-23-17(15)9-18-13-4-1-2-5-14(13)20(27)25(18)11-12-8-19(26)16(22)10-24-12/h1-8,10,18H,9,11,22H2,(H,24,26).
What are the key properties of 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one?
2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one has a molecular weight of 425.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).