3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide

C31H56FN6O+ — CID 123733780

IUPAC3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide
SMILESCCCCCCCC1=NCC2CNCCC2C1NC(=O)C(C(N)N)C1CC2(CC)CCCC(F)/C=[N+]\1CCC2
InChIInChI=1S/C31H55FN6O/c1-3-5-6-7-8-12-25-28(24-13-16-35-19-22(24)20-36-25)37-30(39)27(29(33)34)26-18-31(4-2)14-9-11-23(32)21-38(26)17-10-15-31/h21-24,26-29,35H,3-20,33-34H2,1-2H3/p+1/b38-21-
InChIKeyYSCCXTMBKVWOJS-GLJXUZQSSA-O
MW547.83 g/mol
LogP3.93
Rot. Bonds11

About 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide

3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide (PubChem CID 123733780) has the molecular formula C31H56FN6O+ and a molecular weight of 547.83 g/mol. Its IUPAC name is 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide
PubChem CID123733780
Molecular FormulaC31H56FN6O+
Molecular Weight547.83 g/mol
Exact Mass547.45
IUPAC Name3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide
SMILESCCCCCCCC1=NCC2CNCCC2C1NC(=O)C(C(N)N)C1CC2(CC)CCCC(F)/C=[N+]\1CCC2
InChIInChI=1S/C31H55FN6O/c1-3-5-6-7-8-12-25-28(24-13-16-35-19-22(24)20-36-25)37-30(39)27(29(33)34)26-18-31(4-2)14-9-11-23(32)21-38(26)17-10-15-31/h21-24,26-29,35H,3-20,33-34H2,1-2H3/p+1/b38-21-
InChIKeyYSCCXTMBKVWOJS-GLJXUZQSSA-O
XLogP3.93
TPSA108.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.83
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide (CID 123733780) is 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide is CCCCCCCC1=NCC2CNCCC2C1NC(=O)C(C(N)N)C1CC2(CC)CCCC(F)/C=[N+]\1CCC2.
What is the InChIKey of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide?
The InChIKey is YSCCXTMBKVWOJS-GLJXUZQSSA-O. The full InChI is InChI=1S/C31H55FN6O/c1-3-5-6-7-8-12-25-28(24-13-16-35-19-22(24)20-36-25)37-30(39)27(29(33)34)26-18-31(4-2)14-9-11-23(32)21-38(26)17-10-15-31/h21-24,26-29,35H,3-20,33-34H2,1-2H3/p+1/b38-21-.
What are the key properties of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide?
3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide has a molecular weight of 547.83 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(7-ethyl-3-fluoro-1-azoniabicyclo[5.3.2]dodec-1-en-11-yl)-N-(3-heptyl-1,4,4a,5,6,7,8,8a-octahydro-2,7-naphthyridin-4-yl)propanamide is sourced from PubChem (CID 123733780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).