tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate

C25H25N3O3 — CID 149016984

IUPACtert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CC(=O)OC(C)(C)C)c4)nc3)ccc2C1=O
InChIInChI=1S/C25H25N3O3/c1-25(2,3)31-23(29)10-16-9-19(13-26-12-16)22-8-6-18(14-27-22)17-5-7-21-20(11-17)15-28(4)24(21)30/h5-9,11-14H,10,15H2,1-4H3
InChIKeyQCSPBOZZQKTASH-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate

tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate (PubChem CID 149016984) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate
PubChem CID149016984
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nametert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CC(=O)OC(C)(C)C)c4)nc3)ccc2C1=O
InChIInChI=1S/C25H25N3O3/c1-25(2,3)31-23(29)10-16-9-19(13-26-12-16)22-8-6-18(14-27-22)17-5-7-21-20(11-17)15-28(4)24(21)30/h5-9,11-14H,10,15H2,1-4H3
InChIKeyQCSPBOZZQKTASH-UHFFFAOYSA-N
XLogP4.28
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-(5-amino-3-pyridinyl)-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 90042635
tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
CID 66869311
tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 146687809
N-tert-butyl-5-(2-methyl-3-oxo-1H-isoindol-5-yl)pyridine-3-carboxamide
CID 171679997
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
N-methyl-2-[5-(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetamide
CID 134592147
5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 148774360
5-(2-ethyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-methyl-3H-isoindol-1-one
CID 157017391
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate (CID 149016984) is tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate is CN1Cc2cc(-c3ccc(-c4cncc(CC(=O)OC(C)(C)C)c4)nc3)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate?
The InChIKey is QCSPBOZZQKTASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-25(2,3)31-23(29)10-16-9-19(13-26-12-16)22-8-6-18(14-27-22)17-5-7-21-20(11-17)15-28(4)24(21)30/h5-9,11-14H,10,15H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate?
tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate has a molecular weight of 415.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-pyridinyl]-3-pyridinyl]acetate is sourced from PubChem (CID 149016984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).