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

C20H16N6O4 — CID 169329064

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide
SMILESNc1c2c(cc(=O)n1-c1cc(C(=O)NC3CC3)ccc1-n1ccnc1)C(=O)NC2=O
InChIInChI=1S/C20H16N6O4/c21-17-16-12(19(29)24-20(16)30)8-15(27)26(17)14-7-10(18(28)23-11-2-3-11)1-4-13(14)25-6-5-22-9-25/h1,4-9,11H,2-3,21H2,(H,23,28)(H,24,29,30)
InChIKeyKZZABQDBYDGMSZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP0.38
Rot. Bonds4

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

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide (PubChem CID 169329064) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide
PubChem CID169329064
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide
SMILESNc1c2c(cc(=O)n1-c1cc(C(=O)NC3CC3)ccc1-n1ccnc1)C(=O)NC2=O
InChIInChI=1S/C20H16N6O4/c21-17-16-12(19(29)24-20(16)30)8-15(27)26(17)14-7-10(18(28)23-11-2-3-11)1-4-13(14)25-6-5-22-9-25/h1,4-9,11H,2-3,21H2,(H,23,28)(H,24,29,30)
InChIKeyKZZABQDBYDGMSZ-UHFFFAOYSA-N
XLogP0.38
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
N-cyclopropyl-4-imidazol-1-yl-3-pyrrol-1-ylbenzamide
CID 92576982
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
CID 169327753
4-amino-5-(4-imidazol-1-yl-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328764
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
CID 169327712
3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide
CID 169357814
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
CID 169327846
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39389955
4-imidazol-1-yl-N-piperidin-4-ylbenzamide
CID 14664369

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide (CID 169329064) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide is Nc1c2c(cc(=O)n1-c1cc(C(=O)NC3CC3)ccc1-n1ccnc1)C(=O)NC2=O.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The InChIKey is KZZABQDBYDGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4/c21-17-16-12(19(29)24-20(16)30)8-15(27)26(17)14-7-10(18(28)23-11-2-3-11)1-4-13(14)25-6-5-22-9-25/h1,4-9,11H,2-3,21H2,(H,23,28)(H,24,29,30).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-imidazol-1-ylbenzamide has a molecular weight of 404.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclopropyl-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 169329064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).