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

C21H30BrClN4O2 — CID 52941714

IUPAC2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H29BrN4O2.ClH/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,1-4,8-15H2;1H
InChIKeyXPWPYYJPPHZLFL-UHFFFAOYSA-N
MW485.85 g/mol
LogP3.59
Rot. Bonds6

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

2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (PubChem CID 52941714) has the molecular formula C21H30BrClN4O2 and a molecular weight of 485.85 g/mol. Its IUPAC name is 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
PubChem CID52941714
Molecular FormulaC21H30BrClN4O2
Molecular Weight485.85 g/mol
Exact Mass484.12
IUPAC Name2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H29BrN4O2.ClH/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,1-4,8-15H2;1H
InChIKeyXPWPYYJPPHZLFL-UHFFFAOYSA-N
XLogP3.59
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 53.59
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-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (CID 52941714) is 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is Cl.O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?
The InChIKey is XPWPYYJPPHZLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2.ClH/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,1-4,8-15H2;1H.
What are the key properties of 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?
2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride has a molecular weight of 485.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is sourced from PubChem (CID 52941714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).