N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide

C30H32FN5O2 — CID 52948955

IUPACN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1
InChIInChI=1S/C30H32FN5O2/c1-20-32-28-9-2-3-10-29(28)36(20)26-17-24-11-12-25(18-26)35(24)15-13-27(21-6-4-8-23(31)16-21)33-30(37)22-7-5-14-34(38)19-22/h2-10,14,16,19,24-27H,11-13,15,17-18H2,1H3,(H,33,37)/t24-,25+,26?,27-/m0/s1
InChIKeyQBYWTELMQJPCGN-UEEAVMEZSA-N
MW513.62 g/mol
LogP4.85
Rot. Bonds7

About N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 52948955) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID52948955
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1
InChIInChI=1S/C30H32FN5O2/c1-20-32-28-9-2-3-10-29(28)36(20)26-17-24-11-12-25(18-26)35(24)15-13-27(21-6-4-8-23(31)16-21)33-30(37)22-7-5-14-34(38)19-22/h2-10,14,16,19,24-27H,11-13,15,17-18H2,1H3,(H,33,37)/t24-,25+,26?,27-/m0/s1
InChIKeyQBYWTELMQJPCGN-UEEAVMEZSA-N
XLogP4.85
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 52948955) is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QBYWTELMQJPCGN-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-20-32-28-9-2-3-10-29(28)36(20)26-17-24-11-12-25(18-26)35(24)15-13-27(21-6-4-8-23(31)16-21)33-30(37)22-7-5-14-34(38)19-22/h2-10,14,16,19,24-27H,11-13,15,17-18H2,1H3,(H,33,37)/t24-,25+,26?,27-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 52948955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).