4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H19ClN4O4 — CID 169328528

IUPAC4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCCN3CCCC3)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H19ClN4O4/c20-13-9-11(3-4-14(13)28-8-7-23-5-1-2-6-23)24-15(25)10-12-16(17(24)21)19(27)22-18(12)26/h3-4,9-10H,1-2,5-8,21H2,(H,22,26,27)
InChIKeyMMJKRYLYOFMRTI-UHFFFAOYSA-N
MW402.84 g/mol
LogP1.43
Rot. Bonds5

About 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328528) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328528
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCCN3CCCC3)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H19ClN4O4/c20-13-9-11(3-4-14(13)28-8-7-23-5-1-2-6-23)24-15(25)10-12-16(17(24)21)19(27)22-18(12)26/h3-4,9-10H,1-2,5-8,21H2,(H,22,26,27)
InChIKeyMMJKRYLYOFMRTI-UHFFFAOYSA-N
XLogP1.43
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-chloro-4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329435
4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330002
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327206
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328915
4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330416
4-amino-5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329506
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328528) is 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OCCN3CCCC3)c(Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is MMJKRYLYOFMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-13-9-11(3-4-14(13)28-8-7-23-5-1-2-6-23)24-15(25)10-12-16(17(24)21)19(27)22-18(12)26/h3-4,9-10H,1-2,5-8,21H2,(H,22,26,27).
What are the key properties of 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 402.84 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).