tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate

C18H17N3O4 — CID 113083018

IUPACtert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C18H17N3O4/c1-18(2,3)25-17(24)20-11-6-4-7-12(10-11)21-15(22)13-8-5-9-19-14(13)16(21)23/h4-10H,1-3H3,(H,20,24)
InChIKeyKRPAYZFTUYQNPL-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate

tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate (PubChem CID 113083018) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
PubChem CID113083018
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nametert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C18H17N3O4/c1-18(2,3)25-17(24)20-11-6-4-7-12(10-11)21-15(22)13-8-5-9-19-14(13)16(21)23/h4-10H,1-3H3,(H,20,24)
InChIKeyKRPAYZFTUYQNPL-UHFFFAOYSA-N
XLogP3.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-methylpropanamide
CID 113082971
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-phenylacetamide
CID 113082993
tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 56509967
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 113083009
methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324089
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
CID 123667225
tert-butyl N-[3-[2-(2,4-dihydroxy-5-methylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]carbamate
CID 178120469
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
CID 177240925
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea
CID 113082952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate (CID 113083018) is tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate?
The InChIKey is KRPAYZFTUYQNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2,3)25-17(24)20-11-6-4-7-12(10-11)21-15(22)13-8-5-9-19-14(13)16(21)23/h4-10H,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate?
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate has a molecular weight of 339.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate is sourced from PubChem (CID 113083018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).