9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide

C28H50FN8O+ — CID 123260595

IUPAC9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
SMILESCC/[N+]1=C/C(CC#N)CCC2NC(N)C(C(=O)NC3CNCC(F)C3N3CCN(C)CC3)C1CC2(C)CC
InChIInChI=1S/C28H49FN8O/c1-5-28(3)15-22-24(26(31)34-23(28)8-7-19(9-10-30)18-36(22)6-2)27(38)33-21-17-32-16-20(29)25(21)37-13-11-35(4)12-14-37/h18-26,32,34H,5-9,11-17,31H2,1-4H3/p+1/b36-18-
InChIKeyUYNYQONRUMZANE-VHFSBPNMSA-O
MW533.76 g/mol
LogP0.50
Rot. Bonds6

About 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide

9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide (PubChem CID 123260595) has the molecular formula C28H50FN8O+ and a molecular weight of 533.76 g/mol. Its IUPAC name is 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide.

Molecular Properties

Compound Name9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
PubChem CID123260595
Molecular FormulaC28H50FN8O+
Molecular Weight533.76 g/mol
Exact Mass533.41
IUPAC Name9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
SMILESCC/[N+]1=C/C(CC#N)CCC2NC(N)C(C(=O)NC3CNCC(F)C3N3CCN(C)CC3)C1CC2(C)CC
InChIInChI=1S/C28H49FN8O/c1-5-28(3)15-22-24(26(31)34-23(28)8-7-19(9-10-30)18-36(22)6-2)27(38)33-21-17-32-16-20(29)25(21)37-13-11-35(4)12-14-37/h18-26,32,34H,5-9,11-17,31H2,1-4H3/p+1/b36-18-
InChIKeyUYNYQONRUMZANE-VHFSBPNMSA-O
XLogP0.50
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The IUPAC name of 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide (CID 123260595) is 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide.
What is the SMILES notation for 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The canonical SMILES for 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide is CC/[N+]1=C/C(CC#N)CCC2NC(N)C(C(=O)NC3CNCC(F)C3N3CCN(C)CC3)C1CC2(C)CC.
What is the InChIKey of 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The InChIKey is UYNYQONRUMZANE-VHFSBPNMSA-O. The full InChI is InChI=1S/C28H49FN8O/c1-5-28(3)15-22-24(26(31)34-23(28)8-7-19(9-10-30)18-36(22)6-2)27(38)33-21-17-32-16-20(29)25(21)37-13-11-35(4)12-14-37/h18-26,32,34H,5-9,11-17,31H2,1-4H3/p+1/b36-18-.
What are the key properties of 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide has a molecular weight of 533.76 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide is sourced from PubChem (CID 123260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).