1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea

C16H14N4O3 — CID 113082169

IUPAC1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O3/c21-14-12-7-4-8-17-13(12)15(22)20(14)10-9-18-16(23)19-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19,23)
InChIKeyVSXVBVUSXMKFBZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.50
Rot. Bonds4

About 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea

1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea (PubChem CID 113082169) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
PubChem CID113082169
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1
InChIInChI=1S/C16H14N4O3/c21-14-12-7-4-8-17-13(12)15(22)20(14)10-9-18-16(23)19-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19,23)
InChIKeyVSXVBVUSXMKFBZ-UHFFFAOYSA-N
XLogP1.50
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.50
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-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
CID 121022932
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,3-diphenylpropanamide
CID 113082139
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylpropanamide
CID 113082146
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,6-dimethoxybenzamide
CID 113082133
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 119105684
N-(4-acetamidophenyl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202622
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide
CID 121022919
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 171130671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea?
The IUPAC name of 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea (CID 113082169) is 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea is O=C(NCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1.
What is the InChIKey of 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea?
The InChIKey is VSXVBVUSXMKFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-14-12-7-4-8-17-13(12)15(22)20(14)10-9-18-16(23)19-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19,23).
What are the key properties of 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea?
1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea has a molecular weight of 310.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea is sourced from PubChem (CID 113082169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).