N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid

C25H39N3O3 — CID 159227536

IUPACN-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid
SMILESCCCCCCCCCCNC1CN2CCC1CC2.O=C(O)c1cc2ccoc2cn1
InChIInChI=1S/C17H34N2.C8H5NO3/c1-2-3-4-5-6-7-8-9-12-18-17-15-19-13-10-16(17)11-14-19;10-8(11)6-3-5-1-2-12-7(5)4-9-6/h16-18H,2-15H2,1H3;1-4H,(H,10,11)
InChIKeyKSMDKGLXCXEUIS-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.34
Rot. Bonds11

About N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid

N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid (PubChem CID 159227536) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound NameN-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid
PubChem CID159227536
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid
SMILESCCCCCCCCCCNC1CN2CCC1CC2.O=C(O)c1cc2ccoc2cn1
InChIInChI=1S/C17H34N2.C8H5NO3/c1-2-3-4-5-6-7-8-9-12-18-17-15-19-13-10-16(17)11-14-19;10-8(11)6-3-5-1-2-12-7(5)4-9-6/h16-18H,2-15H2,1H3;1-4H,(H,10,11)
InChIKeyKSMDKGLXCXEUIS-UHFFFAOYSA-N
XLogP5.34
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid?
The IUPAC name of N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid (CID 159227536) is N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid is CCCCCCCCCCNC1CN2CCC1CC2.O=C(O)c1cc2ccoc2cn1.
What is the InChIKey of N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid?
The InChIKey is KSMDKGLXCXEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2.C8H5NO3/c1-2-3-4-5-6-7-8-9-12-18-17-15-19-13-10-16(17)11-14-19;10-8(11)6-3-5-1-2-12-7(5)4-9-6/h16-18H,2-15H2,1H3;1-4H,(H,10,11).
What are the key properties of N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid?
N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid has a molecular weight of 429.61 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-1-azabicyclo[2.2.2]octan-3-amine;furo[2,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 159227536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).