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

C22H18N4O4 — CID 169327829

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-2-25(14-6-4-3-5-7-14)22(30)13-8-10-15(11-9-13)26-17(27)12-16-18(19(26)23)21(29)24-20(16)28/h3-12H,2,23H2,1H3,(H,24,28,29)
InChIKeyVWWPFIJLRYHOPB-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.97
Rot. Bonds4

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide (PubChem CID 169327829) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
PubChem CID169327829
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-2-25(14-6-4-3-5-7-14)22(30)13-8-10-15(11-9-13)26-17(27)12-16-18(19(26)23)21(29)24-20(16)28/h3-12H,2,23H2,1H3,(H,24,28,29)
InChIKeyVWWPFIJLRYHOPB-UHFFFAOYSA-N
XLogP1.97
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide 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 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide (CID 169327829) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide is CCN(C(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)c1ccccc1.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide?
The InChIKey is VWWPFIJLRYHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-2-25(14-6-4-3-5-7-14)22(30)13-8-10-15(11-9-13)26-17(27)12-16-18(19(26)23)21(29)24-20(16)28/h3-12H,2,23H2,1H3,(H,24,28,29).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide has a molecular weight of 402.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 169327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).