2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione

C22H26N4O4 — CID 10251011

IUPAC2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CC(O)CN1CCN(c3ccccc3)CC1)C2=O
InChIInChI=1S/C22H26N4O4/c1-15-12-18-19(21(29)23(15)2)22(30)26(20(18)28)14-17(27)13-24-8-10-25(11-9-24)16-6-4-3-5-7-16/h3-7,12,17,27H,8-11,13-14H2,1-2H3
InChIKeyMYIKNTSUZNPEPB-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.47
Rot. Bonds5

About 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione

2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione (PubChem CID 10251011) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione
PubChem CID10251011
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CC(O)CN1CCN(c3ccccc3)CC1)C2=O
InChIInChI=1S/C22H26N4O4/c1-15-12-18-19(21(29)23(15)2)22(30)26(20(18)28)14-17(27)13-24-8-10-25(11-9-24)16-6-4-3-5-7-16/h3-7,12,17,27H,8-11,13-14H2,1-2H3
InChIKeyMYIKNTSUZNPEPB-UHFFFAOYSA-N
XLogP0.47
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-methoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
CID 10344996
1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-3-methyl-5,5-diphenylimidazolidine-2,4-dione
CID 57401516
2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
CID 74226848
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]isoindole-1,3-dione
CID 3310729
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
(5S)-5-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5-methylimidazolidine-2,4-dione
CID 95342863
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
CID 71594025
3-[(2S)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 95389250
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione?
The IUPAC name of 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione (CID 10251011) is 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione.
What is the SMILES notation for 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione?
The canonical SMILES for 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione is Cc1cc2c(c(=O)n1C)C(=O)N(CC(O)CN1CCN(c3ccccc3)CC1)C2=O.
What is the InChIKey of 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione?
The InChIKey is MYIKNTSUZNPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15-12-18-19(21(29)23(15)2)22(30)26(20(18)28)14-17(27)13-24-8-10-25(11-9-24)16-6-4-3-5-7-16/h3-7,12,17,27H,8-11,13-14H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione?
2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione has a molecular weight of 410.47 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,6-dimethylpyrrolo[3,4-c]pyridine-1,3,4-trione is sourced from PubChem (CID 10251011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).