4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C24H21N5O4 — CID 169328735

IUPAC4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCN(C(=O)c4ccccc4)CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C24H21N5O4/c25-21-20-18(22(31)26-23(20)32)14-19(30)29(21)17-8-6-16(7-9-17)27-10-12-28(13-11-27)24(33)15-4-2-1-3-5-15/h1-9,14H,10-13,25H2,(H,26,31,32)
InChIKeyMPLOQADQJQYZDK-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.27
Rot. Bonds3

About 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328735) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328735
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCN(C(=O)c4ccccc4)CC3)cc1)C(=O)NC2=O
InChIInChI=1S/C24H21N5O4/c25-21-20-18(22(31)26-23(20)32)14-19(30)29(21)17-8-6-16(7-9-17)27-10-12-28(13-11-27)24(33)15-4-2-1-3-5-15/h1-9,14H,10-13,25H2,(H,26,31,32)
InChIKeyMPLOQADQJQYZDK-UHFFFAOYSA-N
XLogP1.27
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169330823
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328057
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]quinoline-4-carboxamide
CID 169327838
5-(4-benzoylpiperazin-1-yl)-1H-pyridin-2-one
CID 110735921
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330580
4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331038
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328735) is 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(N3CCN(C(=O)c4ccccc4)CC3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is MPLOQADQJQYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c25-21-20-18(22(31)26-23(20)32)14-19(30)29(21)17-8-6-16(7-9-17)27-10-12-28(13-11-27)24(33)15-4-2-1-3-5-15/h1-9,14H,10-13,25H2,(H,26,31,32).
What are the key properties of 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 443.46 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).