3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide

C31H58FN7O — CID 123839321

IUPAC3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide
SMILESCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC)CC3(C)CC(F)CN2)CN=CCC1C1CNC(C)N1C
InChIInChI=1S/C31H58FN7O/c1-6-8-10-13-31(20-35-14-11-23(31)25-18-36-21(3)39(25)5)38-28(40)26(27(33)34)24-16-30(12-9-7-2)19-29(30,4)15-22(32)17-37-24/h14,21-27,36-37H,6-13,15-20,33-34H2,1-5H3,(H,38,40)
InChIKeyGZPKNUMXBDRSNG-UHFFFAOYSA-N
MW563.85 g/mol
LogP3.30
Rot. Bonds12

About 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide

3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide (PubChem CID 123839321) has the molecular formula C31H58FN7O and a molecular weight of 563.85 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide
PubChem CID123839321
Molecular FormulaC31H58FN7O
Molecular Weight563.85 g/mol
Exact Mass563.47
IUPAC Name3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide
SMILESCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC)CC3(C)CC(F)CN2)CN=CCC1C1CNC(C)N1C
InChIInChI=1S/C31H58FN7O/c1-6-8-10-13-31(20-35-14-11-23(31)25-18-36-21(3)39(25)5)38-28(40)26(27(33)34)24-16-30(12-9-7-2)19-29(30,4)15-22(32)17-37-24/h14,21-27,36-37H,6-13,15-20,33-34H2,1-5H3,(H,38,40)
InChIKeyGZPKNUMXBDRSNG-UHFFFAOYSA-N
XLogP3.30
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.85
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide (CID 123839321) is 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide is CCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC)CC3(C)CC(F)CN2)CN=CCC1C1CNC(C)N1C.
What is the InChIKey of 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide?
The InChIKey is GZPKNUMXBDRSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58FN7O/c1-6-8-10-13-31(20-35-14-11-23(31)25-18-36-21(3)39(25)5)38-28(40)26(27(33)34)24-16-30(12-9-7-2)19-29(30,4)15-22(32)17-37-24/h14,21-27,36-37H,6-13,15-20,33-34H2,1-5H3,(H,38,40).
What are the key properties of 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide?
3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide has a molecular weight of 563.85 g/mol, XLogP of 3.30, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide is sourced from PubChem (CID 123839321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).