3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide

C26H45FN6O3+2 — CID 163147136

IUPAC3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1)C1CCCC(F)C1
InChIInChI=1S/C26H43FN6O3/c27-19-5-3-4-18(14-19)25(35)30-20-15-22-26(36)29-16-21(33(22)17-20)7-8-24(34)32-12-10-31(11-13-32)23-6-1-2-9-28-23/h18-23,28H,1-17H2,(H,29,36)(H,30,35)/p+2
InChIKeyHUOZTPNHSOXQQD-UHFFFAOYSA-P
MW508.68 g/mol
LogP-1.85
Rot. Bonds6

About 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide

3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide (PubChem CID 163147136) has the molecular formula C26H45FN6O3+2 and a molecular weight of 508.68 g/mol. Its IUPAC name is 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide
PubChem CID163147136
Molecular FormulaC26H45FN6O3+2
Molecular Weight508.68 g/mol
Exact Mass508.35
IUPAC Name3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1)C1CCCC(F)C1
InChIInChI=1S/C26H43FN6O3/c27-19-5-3-4-18(14-19)25(35)30-20-15-22-26(36)29-16-21(33(22)17-20)7-8-24(34)32-12-10-31(11-13-32)23-6-1-2-9-28-23/h18-23,28H,1-17H2,(H,29,36)(H,30,35)/p+2
InChIKeyHUOZTPNHSOXQQD-UHFFFAOYSA-P
XLogP-1.85
TPSA102.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-oxo-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-7-yl]-3-propan-2-ylurea
CID 163133562
6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
CID 163132477
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
CID 163149321
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]cycloheptanecarboxamide
CID 57443202
(2S,5aS,8aS)-1,6-dimethyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163175996
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]cyclohexanecarboxamide
CID 108549997
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 163120000
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 51096411
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110822231

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide?
The IUPAC name of 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide (CID 163147136) is 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide is O=C(NC1CC2C(=O)NCC(CCC(=O)N3CCN(C4CCCC[NH2+]4)CC3)[NH+]2C1)C1CCCC(F)C1.
What is the InChIKey of 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide?
The InChIKey is HUOZTPNHSOXQQD-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H43FN6O3/c27-19-5-3-4-18(14-19)25(35)30-20-15-22-26(36)29-16-21(33(22)17-20)7-8-24(34)32-12-10-31(11-13-32)23-6-1-2-9-28-23/h18-23,28H,1-17H2,(H,29,36)(H,30,35)/p+2.
What are the key properties of 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide?
3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide has a molecular weight of 508.68 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-oxo-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-7-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163147136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).