N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide

C23H23N3O2 — CID 21034462

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=CC2OC(C#Cc3ccccc3)=CC2=C1
InChIInChI=1S/C23H23N3O2/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,13-15,18,21-22H,8-9,11-12,16H2,(H,24,27)/t21-,22?/m0/s1
InChIKeyWUUMZDPDEQICFV-HMTLIYDFSA-N
MW373.46 g/mol
LogP2.84
Rot. Bonds1

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide (PubChem CID 21034462) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide
PubChem CID21034462
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=CC2OC(C#Cc3ccccc3)=CC2=C1
InChIInChI=1S/C23H23N3O2/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,13-15,18,21-22H,8-9,11-12,16H2,(H,24,27)/t21-,22?/m0/s1
InChIKeyWUUMZDPDEQICFV-HMTLIYDFSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-iodo-7aH-furo[3,2-c]pyridine-5-carboxamide
CID 123953736
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 21034463
N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine
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N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 20806911
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CID 138717990
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide
CID 10085928
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4-difluorophenyl)prop-2-ynamide
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N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(2-phenylethynyl)furo[2,3-c]pyridine-7-carboxamide
CID 91221146

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide (CID 21034462) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide is O=C(N[C@H]1CN2CCC1CC2)N1C=CC2OC(C#Cc3ccccc3)=CC2=C1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide?
The InChIKey is WUUMZDPDEQICFV-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,13-15,18,21-22H,8-9,11-12,16H2,(H,24,27)/t21-,22?/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 21034462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).