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

C21H29BrN4O2 — CID 5060380

IUPAC2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C21H29BrN4O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)10-5-6-12-26-20(27)19-9-3-4-11-25(19)21(26)28/h1-2,7-8,19H,3-6,9-16H2
InChIKeyHBKLKKRQXXEMGA-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.17
Rot. Bonds6

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

2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 5060380) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID5060380
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C21H29BrN4O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)10-5-6-12-26-20(27)19-9-3-4-11-25(19)21(26)28/h1-2,7-8,19H,3-6,9-16H2
InChIKeyHBKLKKRQXXEMGA-UHFFFAOYSA-N
XLogP3.17
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.17
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-(2-bromophenyl)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-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 5060380) is 2-[4-[4-(2-bromophenyl)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-(2-bromophenyl)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-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is HBKLKKRQXXEMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)10-5-6-12-26-20(27)19-9-3-4-11-25(19)21(26)28/h1-2,7-8,19H,3-6,9-16H2.
What are the key properties of 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 449.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 5060380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).