N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine

C21H25N3O — CID 11279070

IUPACN-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine
SMILES[11CH3]N(Cc1ccccc1)c1cnc2c(c1)CC1(CN3CCC1CC3)O2
InChIInChI=1S/C21H25N3O/c1-23(14-16-5-3-2-4-6-16)19-11-17-12-21(25-20(17)22-13-19)15-24-9-7-18(21)8-10-24/h2-6,11,13,18H,7-10,12,14-15H2,1H3/i1-1
InChIKeyKEDBHHSXQZAKBI-BJUDXGSMSA-N
MW334.45 g/mol
LogP3.12
Rot. Bonds3

About N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine

N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine (PubChem CID 11279070) has the molecular formula C21H25N3O and a molecular weight of 334.45 g/mol. Its IUPAC name is N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine.

Molecular Properties

Compound NameN-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine
PubChem CID11279070
Molecular FormulaC21H25N3O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC NameN-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine
SMILES[11CH3]N(Cc1ccccc1)c1cnc2c(c1)CC1(CN3CCC1CC3)O2
InChIInChI=1S/C21H25N3O/c1-23(14-16-5-3-2-4-6-16)19-11-17-12-21(25-20(17)22-13-19)15-24-9-7-18(21)8-10-24/h2-6,11,13,18H,7-10,12,14-15H2,1H3/i1-1
InChIKeyKEDBHHSXQZAKBI-BJUDXGSMSA-N
XLogP3.12
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine?
The IUPAC name of N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine (CID 11279070) is N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine.
What is the SMILES notation for N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine?
The canonical SMILES for N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine is [11CH3]N(Cc1ccccc1)c1cnc2c(c1)CC1(CN3CCC1CC3)O2.
What is the InChIKey of N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine?
The InChIKey is KEDBHHSXQZAKBI-BJUDXGSMSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23(14-16-5-3-2-4-6-16)19-11-17-12-21(25-20(17)22-13-19)15-24-9-7-18(21)8-10-24/h2-6,11,13,18H,7-10,12,14-15H2,1H3/i1-1.
What are the key properties of N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine?
N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine has a molecular weight of 334.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(111C)methylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine is sourced from PubChem (CID 11279070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).