2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C20H28N4O2 — CID 10665976

IUPAC2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19-18-9-4-5-11-23(18)20(26)24(19)12-6-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
InChIKeyAEPORYAGYVFRTL-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.02
Rot. Bonds5

About 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10665976) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10665976
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19-18-9-4-5-11-23(18)20(26)24(19)12-6-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
InChIKeyAEPORYAGYVFRTL-UHFFFAOYSA-N
XLogP2.02
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 10665976) is 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is AEPORYAGYVFRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-19-18-9-4-5-11-23(18)20(26)24(19)12-6-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2.
What are the key properties of 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 356.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 10665976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).