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

C18H23N5O4 — CID 3317699

IUPAC2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H23N5O4/c24-17-16-3-1-2-8-21(16)18(25)22(17)13-19-9-11-20(12-10-19)14-4-6-15(7-5-14)23(26)27/h4-7,16H,1-3,8-13H2
InChIKeyRBPMCJHRNUABHO-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.49
Rot. Bonds4

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

2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 3317699) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID3317699
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H23N5O4/c24-17-16-3-1-2-8-21(16)18(25)22(17)13-19-9-11-20(12-10-19)14-4-6-15(7-5-14)23(26)27/h4-7,16H,1-3,8-13H2
InChIKeyRBPMCJHRNUABHO-UHFFFAOYSA-N
XLogP1.49
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[3-(4-{4-nitrophenyl}-1-piperazinyl)propyl]tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10667945
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-[[4-(4-Nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10594620
2-[2-(4-phenyl-1-piperazinyl)ethyl]tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3268489
2-[4-(4-{4-nitrophenyl}-1-piperazinyl)-4-oxobutyl]tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3647657
2-[4-(4-{4-nitrophenyl}-1-piperazinyl)butyl]tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10525922
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-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10763579
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10830143

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 3317699) is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is RBPMCJHRNUABHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c24-17-16-3-1-2-8-21(16)18(25)22(17)13-19-9-11-20(12-10-19)14-4-6-15(7-5-14)23(26)27/h4-7,16H,1-3,8-13H2.
What are the key properties of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 3317699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).