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

C21H31N5O2 — CID 10524152

IUPAC2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESNc1cccc(N2CCN(CCCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIInChI=1S/C21H31N5O2/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)9-3-4-11-26-20(27)19-8-1-2-10-25(19)21(26)28/h5-7,16,19H,1-4,8-15,22H2
InChIKeyUEPOEHSHXXORFQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.99
Rot. Bonds6

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

2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10524152) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10524152
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESNc1cccc(N2CCN(CCCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIInChI=1S/C21H31N5O2/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)9-3-4-11-26-20(27)19-8-1-2-10-25(19)21(26)28/h5-7,16,19H,1-4,8-15,22H2
InChIKeyUEPOEHSHXXORFQ-UHFFFAOYSA-N
XLogP1.99
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 10524152) is 2-[4-[4-(3-aminophenyl)piperazin-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-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCCN4C3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is UEPOEHSHXXORFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)9-3-4-11-26-20(27)19-8-1-2-10-25(19)21(26)28/h5-7,16,19H,1-4,8-15,22H2.
What are the key properties of 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 10524152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).