3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide

C17H14N4O4 — CID 169327753

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)NC3CC3)c1)C(=O)NC2=O
InChIInChI=1S/C17H14N4O4/c18-14-13-11(16(24)20-17(13)25)7-12(22)21(14)10-3-1-2-8(6-10)15(23)19-9-4-5-9/h1-3,6-7,9H,4-5,18H2,(H,19,23)(H,20,24,25)
InChIKeyDKXGFTWFOQDIKR-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.20
Rot. Bonds3

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide (PubChem CID 169327753) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
PubChem CID169327753
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)NC3CC3)c1)C(=O)NC2=O
InChIInChI=1S/C17H14N4O4/c18-14-13-11(16(24)20-17(13)25)7-12(22)21(14)10-3-1-2-8(6-10)15(23)19-9-4-5-9/h1-3,6-7,9H,4-5,18H2,(H,19,23)(H,20,24,25)
InChIKeyDKXGFTWFOQDIKR-UHFFFAOYSA-N
XLogP0.20
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
CID 169327846
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide
CID 169329064
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide
CID 169331409
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329942
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
CID 169327801
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
CID 169327712
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 169328413
4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327789

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide (CID 169327753) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide is Nc1c2c(cc(=O)n1-c1cccc(C(=O)NC3CC3)c1)C(=O)NC2=O.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide?
The InChIKey is DKXGFTWFOQDIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-14-13-11(16(24)20-17(13)25)7-12(22)21(14)10-3-1-2-8(6-10)15(23)19-9-4-5-9/h1-3,6-7,9H,4-5,18H2,(H,19,23)(H,20,24,25).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide has a molecular weight of 338.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide is sourced from PubChem (CID 169327753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).