7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one

C26H47FN6O2+2 — CID 163137525

IUPAC7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one
SMILESO=C1NCC(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)[NH+]2CC(NCC3CCC(F)CC3)CC12
InChIInChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/p+2
InChIKeyPOZYFVLHIPSCRU-UHFFFAOYSA-P
MW494.70 g/mol
LogP-1.37
Rot. Bonds7

About 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one

7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one (PubChem CID 163137525) has the molecular formula C26H47FN6O2+2 and a molecular weight of 494.70 g/mol. Its IUPAC name is 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one.

Molecular Properties

Compound Name7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one
PubChem CID163137525
Molecular FormulaC26H47FN6O2+2
Molecular Weight494.70 g/mol
Exact Mass494.37
IUPAC Name7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one
SMILESO=C1NCC(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)[NH+]2CC(NCC3CCC(F)CC3)CC12
InChIInChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/p+2
InChIKeyPOZYFVLHIPSCRU-UHFFFAOYSA-P
XLogP-1.37
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one with MolForge

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Related Compounds

N-cyclohexyl-1-oxospiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1'-carboxamide
CID 91923649
3,3-diamino-2-(5-butyl-1-ethyl-5-fluoro-3-methyl-1,3-diazinan-2-yl)-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123755717
3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123906158
3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123955551
N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651848
N-[4-[1-(2-fluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651849
N-[4-[1-(2,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651859
N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651899
N-[4-[1-(3-fluoro-4-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651903
N-[4-[1-(5-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651936
N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651947
N-[4-[1-(3-fluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651974

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one?
The IUPAC name of 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one (CID 163137525) is 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one.
What is the SMILES notation for 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one?
The canonical SMILES for 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one is O=C1NCC(CCC(=O)N2CCN(C3CCCC[NH2+]3)CC2)[NH+]2CC(NCC3CCC(F)CC3)CC12.
What is the InChIKey of 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one?
The InChIKey is POZYFVLHIPSCRU-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/p+2.
What are the key properties of 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one?
7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one has a molecular weight of 494.70 g/mol, XLogP of -1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-2,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-1-one is sourced from PubChem (CID 163137525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).