[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

C21H24ClN3O4 — CID 175150828

IUPAC[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1Cl)OC(N)=O
InChIInChI=1S/C21H24ClN3O4/c1-12(2)9-21(3,29-20(23)27)11-28-17-5-4-13(8-15(17)22)14-6-7-24-16-10-25-19(26)18(14)16/h4-8,12H,9-11H2,1-3H3,(H2,23,27)(H,25,26)
InChIKeyXPFWXCBEEHBQCD-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.92
Rot. Bonds7

About [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (PubChem CID 175150828) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
PubChem CID175150828
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1Cl)OC(N)=O
InChIInChI=1S/C21H24ClN3O4/c1-12(2)9-21(3,29-20(23)27)11-28-17-5-4-13(8-15(17)22)14-6-7-24-16-10-25-19(26)18(14)16/h4-8,12H,9-11H2,1-3H3,(H2,23,27)(H,25,26)
InChIKeyXPFWXCBEEHBQCD-UHFFFAOYSA-N
XLogP3.92
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (CID 175150828) is [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is CC(C)CC(C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1Cl)OC(N)=O.
What is the InChIKey of [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The InChIKey is XPFWXCBEEHBQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-12(2)9-21(3,29-20(23)27)11-28-17-5-4-13(8-15(17)22)14-6-7-24-16-10-25-19(26)18(14)16/h4-8,12H,9-11H2,1-3H3,(H2,23,27)(H,25,26).
What are the key properties of [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate has a molecular weight of 417.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 175150828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).