4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide

C26H47FN7O3+ — CID 123375656

IUPAC4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]2(CC3)C4)CCO1
InChIInChI=1S/C26H46FN7O3/c1-32(2)25(36)21-14-33(9-11-37-21)19-5-8-30-13-18(19)31-24(35)22(23(28)29)20-12-26-6-3-4-17(27)15-34(20,16-26)10-7-26/h17-23,30H,3-16,28-29H2,1-2H3/p+1
InChIKeyFALBXOOGFUQOGX-UHFFFAOYSA-O
MW524.71 g/mol
LogP-1.02
Rot. Bonds6

About 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide

4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide (PubChem CID 123375656) has the molecular formula C26H47FN7O3+ and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide
PubChem CID123375656
Molecular FormulaC26H47FN7O3+
Molecular Weight524.71 g/mol
Exact Mass524.37
IUPAC Name4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]2(CC3)C4)CCO1
InChIInChI=1S/C26H46FN7O3/c1-32(2)25(36)21-14-33(9-11-37-21)19-5-8-30-13-18(19)31-24(35)22(23(28)29)20-12-26-6-3-4-17(27)15-34(20,16-26)10-7-26/h17-23,30H,3-16,28-29H2,1-2H3/p+1
InChIKeyFALBXOOGFUQOGX-UHFFFAOYSA-O
XLogP-1.02
TPSA125.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123376530
3,3-diamino-2-(4-ethyl-6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123930418
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 138646116
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
CID 155150689
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 155150701
3,3-diamino-N-[4-[[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]oxy]piperidin-3-yl]-2-(13-fluoro-15-azadispiro[3.0.55.64]hexadecan-16-yl)propanamide
CID 155150806
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-6-propan-2-ylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 155150958
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
CID 155151069

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide?
The IUPAC name of 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide (CID 123375656) is 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide.
What is the SMILES notation for 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide?
The canonical SMILES for 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide is CN(C)C(=O)C1CN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]2(CC3)C4)CCO1.
What is the InChIKey of 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide?
The InChIKey is FALBXOOGFUQOGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46FN7O3/c1-32(2)25(36)21-14-33(9-11-37-21)19-5-8-30-13-18(19)31-24(35)22(23(28)29)20-12-26-6-3-4-17(27)15-34(20,16-26)10-7-26/h17-23,30H,3-16,28-29H2,1-2H3/p+1.
What are the key properties of 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide?
4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide has a molecular weight of 524.71 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.11,7]dodecan-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylmorpholine-2-carboxamide is sourced from PubChem (CID 123375656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).