(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]

C23H29N6OS+ — CID 67220859

IUPAC(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
SMILESc1nc2c(cc1-c1ccc([N+]34CN5CN(CN(C5)C3)C4)s1)C[C@@]1(CN3CCC1CC3)O2
InChIInChI=1S/C23H29N6OS/c1-2-21(29-14-26-11-27(15-29)13-28(12-26)16-29)31-20(1)18-7-17-8-23(30-22(17)24-9-18)10-25-5-3-19(23)4-6-25/h1-2,7,9,19H,3-6,8,10-16H2/q+1/t23-/m0/s1
InChIKeyAUVPHMMIKQFDGM-QHCPKHFHSA-N
MW437.59 g/mol
LogP2.21
Rot. Bonds2

About (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]

(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] (PubChem CID 67220859) has the molecular formula C23H29N6OS+ and a molecular weight of 437.59 g/mol. Its IUPAC name is (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine].

Molecular Properties

Compound Name(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
PubChem CID67220859
Molecular FormulaC23H29N6OS+
Molecular Weight437.59 g/mol
Exact Mass437.21
IUPAC Name(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
SMILESc1nc2c(cc1-c1ccc([N+]34CN5CN(CN(C5)C3)C4)s1)C[C@@]1(CN3CCC1CC3)O2
InChIInChI=1S/C23H29N6OS/c1-2-21(29-14-26-11-27(15-29)13-28(12-26)16-29)31-20(1)18-7-17-8-23(30-22(17)24-9-18)10-25-5-3-19(23)4-6-25/h1-2,7,9,19H,3-6,8,10-16H2/q+1/t23-/m0/s1
InChIKeyAUVPHMMIKQFDGM-QHCPKHFHSA-N
XLogP2.21
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] with MolForge

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Related Compounds

(3R)-5'-(5-chlorothiophen-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10246214
(3R)-5'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10215687
5-[(3R)-spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-yl]furan-2-carbaldehyde
CID 59560532
5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11404096
(3R)-5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11483685
(3R)-5'-(5-chlorothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10246215
(3R)-5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 58925144
(3S)-5'-morpholin-4-ylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 18719784
(3R)-5'-(1-phenylethenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 69065195
1-phenyl-3-spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-ylurea
CID 10020783
(3R)-N-(3-phenylprop-2-enyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-amine
CID 91218396
3-[[[(3R)-spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-yl]amino]methyl]phenol
CID 23595083

Frequently Asked Questions

What is the IUPAC name of (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]?
The IUPAC name of (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] (CID 67220859) is (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine].
What is the SMILES notation for (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]?
The canonical SMILES for (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] is c1nc2c(cc1-c1ccc([N+]34CN5CN(CN(C5)C3)C4)s1)C[C@@]1(CN3CCC1CC3)O2.
What is the InChIKey of (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]?
The InChIKey is AUVPHMMIKQFDGM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N6OS/c1-2-21(29-14-26-11-27(15-29)13-28(12-26)16-29)31-20(1)18-7-17-8-23(30-22(17)24-9-18)10-25-5-3-19(23)4-6-25/h1-2,7,9,19H,3-6,8,10-16H2/q+1/t23-/m0/s1.
What are the key properties of (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]?
(3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] has a molecular weight of 437.59 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5'-[5-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)thiophen-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine] is sourced from PubChem (CID 67220859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).