6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide

C26H42F2N7O2+ — CID 123807657

IUPAC6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide
SMILESCCC12CC(F)C=[N+]3CCC1NC(N)C(C(=O)NC1CNCC(F)C1N1CCN4C(=O)CCC4C1)C3C2
InChIInChI=1S/C26H41F2N7O2/c1-2-26-9-15(27)13-33-6-5-20(26)32-24(29)22(19(33)10-26)25(37)31-18-12-30-11-17(28)23(18)34-7-8-35-16(14-34)3-4-21(35)36/h13,15-20,22-24,30,32H,2-12,14,29H2,1H3/p+1
InChIKeyQMMMJJSDIXIBMZ-UHFFFAOYSA-O
MW522.67 g/mol
LogP-0.66
Rot. Bonds4

About 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide

6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide (PubChem CID 123807657) has the molecular formula C26H42F2N7O2+ and a molecular weight of 522.67 g/mol. Its IUPAC name is 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide.

Molecular Properties

Compound Name6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide
PubChem CID123807657
Molecular FormulaC26H42F2N7O2+
Molecular Weight522.67 g/mol
Exact Mass522.34
IUPAC Name6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide
SMILESCCC12CC(F)C=[N+]3CCC1NC(N)C(C(=O)NC1CNCC(F)C1N1CCN4C(=O)CCC4C1)C3C2
InChIInChI=1S/C26H41F2N7O2/c1-2-26-9-15(27)13-33-6-5-20(26)32-24(29)22(19(33)10-26)25(37)31-18-12-30-11-17(28)23(18)34-7-8-35-16(14-34)3-4-21(35)36/h13,15-20,22-24,30,32H,2-12,14,29H2,1H3/p+1
InChIKeyQMMMJJSDIXIBMZ-UHFFFAOYSA-O
XLogP-0.66
TPSA105.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide with MolForge

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Related Compounds

9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide
CID 123459461
3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-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 123899987
1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-1-azoniabicyclo[3.3.2]dec-1-en-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 124026088
8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
CID 155151073
N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-12-butyl-12-ethyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodec-2-ene-10-carboxamide
CID 156302476
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
CID 163438495
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
CID 163618821

Frequently Asked Questions

What is the IUPAC name of 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide?
The IUPAC name of 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide (CID 123807657) is 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide.
What is the SMILES notation for 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide?
The canonical SMILES for 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide is CCC12CC(F)C=[N+]3CCC1NC(N)C(C(=O)NC1CNCC(F)C1N1CCN4C(=O)CCC4C1)C3C2.
What is the InChIKey of 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide?
The InChIKey is QMMMJJSDIXIBMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41F2N7O2/c1-2-26-9-15(27)13-33-6-5-20(26)32-24(29)22(19(33)10-26)25(37)31-18-12-30-11-17(28)23(18)34-7-8-35-16(14-34)3-4-21(35)36/h13,15-20,22-24,30,32H,2-12,14,29H2,1H3/p+1.
What are the key properties of 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide?
6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide has a molecular weight of 522.67 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide is sourced from PubChem (CID 123807657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).