1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea

C17H16N4O3 — CID 113082952

IUPAC1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-10(2)19-17(24)20-11-5-7-12(8-6-11)21-15(22)13-4-3-9-18-14(13)16(21)23/h3-10H,1-2H3,(H2,19,20,24)
InChIKeyAEJSQFYEXYTXSJ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea

1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea (PubChem CID 113082952) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea
PubChem CID113082952
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C17H16N4O3/c1-10(2)19-17(24)20-11-5-7-12(8-6-11)21-15(22)13-4-3-9-18-14(13)16(21)23/h3-10H,1-2H3,(H2,19,20,24)
InChIKeyAEJSQFYEXYTXSJ-UHFFFAOYSA-N
XLogP2.41
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-4-methylbenzamide
CID 113082913
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-methoxyphenyl)benzamide
CID 1354596
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-methylpropanamide
CID 113082971
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-methoxybenzamide
CID 113082918
methyl 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324085
6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 1306086
1-propan-2-yl-3-(4-pyrazol-1-ylphenyl)urea
CID 110748862
2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324078
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
6-(3-iodo-4-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 114257347
6-(3-fluoro-4-hydroxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 64782032
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea (CID 113082952) is 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea?
The InChIKey is AEJSQFYEXYTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10(2)19-17(24)20-11-5-7-12(8-6-11)21-15(22)13-4-3-9-18-14(13)16(21)23/h3-10H,1-2H3,(H2,19,20,24).
What are the key properties of 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea?
1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 324.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 113082952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).