2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide

C18H16N4O4 — CID 169327846

IUPAC2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
SMILESNc1c2c(cc(=O)n1-c1ccc(CC(=O)NC3CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C18H16N4O4/c19-16-15-12(17(25)21-18(15)26)8-14(24)22(16)11-5-1-9(2-6-11)7-13(23)20-10-3-4-10/h1-2,5-6,8,10H,3-4,7,19H2,(H,20,23)(H,21,25,26)
InChIKeyLNXYHCNMRPELNS-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.12
Rot. Bonds4

About 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide

2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide (PubChem CID 169327846) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
PubChem CID169327846
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
SMILESNc1c2c(cc(=O)n1-c1ccc(CC(=O)NC3CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C18H16N4O4/c19-16-15-12(17(25)21-18(15)26)8-14(24)22(16)11-5-1-9(2-6-11)7-13(23)20-10-3-4-10/h1-2,5-6,8,10H,3-4,7,19H2,(H,20,23)(H,21,25,26)
InChIKeyLNXYHCNMRPELNS-UHFFFAOYSA-N
XLogP0.12
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide (CID 169327846) is 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide is Nc1c2c(cc(=O)n1-c1ccc(CC(=O)NC3CC3)cc1)C(=O)NC2=O.
What is the InChIKey of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide?
The InChIKey is LNXYHCNMRPELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-16-15-12(17(25)21-18(15)26)8-14(24)22(16)11-5-1-9(2-6-11)7-13(23)20-10-3-4-10/h1-2,5-6,8,10H,3-4,7,19H2,(H,20,23)(H,21,25,26).
What are the key properties of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide?
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide has a molecular weight of 352.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide is sourced from PubChem (CID 169327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).