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

C21H29BrN4O2 — CID 4280155

IUPAC2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H29BrN4O2/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
InChIKeyYZZSRVHNVXGPPW-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.17
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

2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 4280155) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 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.

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
PubChem CID4280155
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name2-[4-[4-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H29BrN4O2/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
InChIKeyYZZSRVHNVXGPPW-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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Related Compounds

2-{3-[4-(3-bromophenyl)-1-piperazinyl]propyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10835947
2-{3-[4-(4-fluorophenyl)-1-piperazinyl]propyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3587301
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 4052712
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
2-[2-(4-phenyl-1-piperazinyl)ethyl]tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3268489
2-{4-[4-(2-bromophenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 5060380
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10617571
2-[3-(4-phenylpiperazin-1-yl)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10665976
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10830143
2-[4-(4-phenylpiperazin-1-yl)butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 11793539
2-[3-[4-(3-Bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 23723115
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

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?
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 (CID 4280155) is 2-[4-[4-(3-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-(3-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-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is 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?
The InChIKey is YZZSRVHNVXGPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/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.
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?
2-[4-[4-(3-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-(3-bromophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 4280155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).