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

C21H30N4O2 — CID 11793539

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c26-20-19-10-4-5-12-24(19)21(27)25(20)13-7-6-11-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-3,8-9,19H,4-7,10-17H2
InChIKeyDCDIZWKTNJSATE-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.41
Rot. Bonds6

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

2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 11793539) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID11793539
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c26-20-19-10-4-5-12-24(19)21(27)25(20)13-7-6-11-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-3,8-9,19H,4-7,10-17H2
InChIKeyDCDIZWKTNJSATE-UHFFFAOYSA-N
XLogP2.41
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 11793539) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is DCDIZWKTNJSATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-20-19-10-4-5-12-24(19)21(27)25(20)13-7-6-11-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-3,8-9,19H,4-7,10-17H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 370.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 11793539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).