3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C23H26N4O4S — CID 169094598

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H26N4O4S/c28-22-20(23(29)27(16-18-9-10-18)21-8-4-5-11-26(21)22)17-24-12-14-25(15-13-24)32(30,31)19-6-2-1-3-7-19/h1-8,11,18H,9-10,12-17H2
InChIKeyPGRFAXYVHNPMHA-UHFFFAOYSA-N
MW454.55 g/mol
LogP0.58
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094598) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094598
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H26N4O4S/c28-22-20(23(29)27(16-18-9-10-18)21-8-4-5-11-26(21)22)17-24-12-14-25(15-13-24)32(30,31)19-6-2-1-3-7-19/h1-8,11,18H,9-10,12-17H2
InChIKeyPGRFAXYVHNPMHA-UHFFFAOYSA-N
XLogP0.58
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 8159835
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
3-[[4-(4-Chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094534
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107263
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742
3-[4-(2-Fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614745
3-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614917
3-[4-[4-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16620685

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094598) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is PGRFAXYVHNPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c28-22-20(23(29)27(16-18-9-10-18)21-8-4-5-11-26(21)22)17-24-12-14-25(15-13-24)32(30,31)19-6-2-1-3-7-19/h1-8,11,18H,9-10,12-17H2.
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 454.55 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).