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

C27H34N4O3 — CID 10718893

IUPAC2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c32-26-24-13-6-7-16-30(24)27(33)31(26)17-9-8-15-28-18-20-29(21-19-28)23-12-4-5-14-25(23)34-22-10-2-1-3-11-22/h1-5,10-12,14,24H,6-9,13,15-21H2
InChIKeyHMXULAHXYGAILL-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.20
Rot. Bonds8

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

2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10718893) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-[4-(2-phenoxyphenyl)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-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10718893
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c32-26-24-13-6-7-16-30(24)27(33)31(26)17-9-8-15-28-18-20-29(21-19-28)23-12-4-5-14-25(23)34-22-10-2-1-3-11-22/h1-5,10-12,14,24H,6-9,13,15-21H2
InChIKeyHMXULAHXYGAILL-UHFFFAOYSA-N
XLogP4.20
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586445
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586524
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586446
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586447
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586448
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
CID 44586522
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
CID 44586523
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586525
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586616
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586617
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586618
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586619

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-phenoxyphenyl)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-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 10718893) is 2-[4-[4-(2-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is HMXULAHXYGAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-26-24-13-6-7-16-30(24)27(33)31(26)17-9-8-15-28-18-20-29(21-19-28)23-12-4-5-14-25(23)34-22-10-2-1-3-11-22/h1-5,10-12,14,24H,6-9,13,15-21H2.
What are the key properties of 2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 462.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 10718893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).