4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C22H16ClN3O6 — CID 169327474

IUPAC4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC
InChIInChI=1S/C22H16ClN3O6/c1-31-15-7-12(19(28)10-3-5-11(23)6-4-10)14(9-16(15)32-2)26-17(27)8-13-18(20(26)24)22(30)25-21(13)29/h3-9H,24H2,1-2H3,(H,25,29,30)
InChIKeyXKILYTCAGVWHET-UHFFFAOYSA-N
MW453.84 g/mol
LogP2.20
Rot. Bonds5

About 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327474) has the molecular formula C22H16ClN3O6 and a molecular weight of 453.84 g/mol. Its IUPAC name is 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327474
Molecular FormulaC22H16ClN3O6
Molecular Weight453.84 g/mol
Exact Mass453.07
IUPAC Name4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC
InChIInChI=1S/C22H16ClN3O6/c1-31-15-7-12(19(28)10-3-5-11(23)6-4-10)14(9-16(15)32-2)26-17(27)8-13-18(20(26)24)22(30)25-21(13)29/h3-9H,24H2,1-2H3,(H,25,29,30)
InChIKeyXKILYTCAGVWHET-UHFFFAOYSA-N
XLogP2.20
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
CID 169327113

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327474) is 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(C(=O)c2ccc(Cl)cc2)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC.
What is the InChIKey of 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XKILYTCAGVWHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O6/c1-31-15-7-12(19(28)10-3-5-11(23)6-4-10)14(9-16(15)32-2)26-17(27)8-13-18(20(26)24)22(30)25-21(13)29/h3-9H,24H2,1-2H3,(H,25,29,30).
What are the key properties of 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 453.84 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).