tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate

C25H33N3O4 — CID 146260420

IUPACtert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3c2C(=O)NC3)ccc1OCC(C)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-15(11-17(3)28-24(30)32-25(4,5)6)14-31-21-8-7-18(12-16(21)2)19-9-10-26-20-13-27-23(29)22(19)20/h7-10,12,15,17H,11,13-14H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyOEHDXIFKBMTGTI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate

tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate (PubChem CID 146260420) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate
PubChem CID146260420
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate
SMILESCc1cc(-c2ccnc3c2C(=O)NC3)ccc1OCC(C)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-15(11-17(3)28-24(30)32-25(4,5)6)14-31-21-8-7-18(12-16(21)2)19-9-10-26-20-13-27-23(29)22(19)20/h7-10,12,15,17H,11,13-14H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyOEHDXIFKBMTGTI-UHFFFAOYSA-N
XLogP4.62
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958446
tert-butyl N-[5-(9-formyl-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 90034879
tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 138650857
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
CID 118429657
4-[4-(4-amino-2-methylpentoxy)-3-(trifluoromethyl)phenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146260313
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
tert-butyl N-[1-(2-fluoro-4-methyl-3-pyridinyl)propan-2-yl]carbamate
CID 177040114
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 123468016
tert-butyl N-[1-[(5-amino-1H-indazol-6-yl)oxy]propan-2-yl]carbamate
CID 123462031
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
CID 154629000
tert-butyl N-[1-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]propan-2-yl]carbamate
CID 123968448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate (CID 146260420) is tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate is Cc1cc(-c2ccnc3c2C(=O)NC3)ccc1OCC(C)CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate?
The InChIKey is OEHDXIFKBMTGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-15(11-17(3)28-24(30)32-25(4,5)6)14-31-21-8-7-18(12-16(21)2)19-9-10-26-20-13-27-23(29)22(19)20/h7-10,12,15,17H,11,13-14H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate is sourced from PubChem (CID 146260420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).