N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide

C21H22N2O — CID 163009986

IUPACN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N2O/c1-2-15-14-23-10-9-18(15)12-20(23)13-22-21(24)19-8-7-16-5-3-4-6-17(16)11-19/h1,3-8,11,15,18,20H,9-10,12-14H2,(H,22,24)/t15-,18+,20-/m1/s1
InChIKeyYEHISLMRGVAGLN-MOXGXCLJSA-N
MW318.42 g/mol
LogP2.91
Rot. Bonds3

About N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide

N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide (PubChem CID 163009986) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
PubChem CID163009986
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC NameN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N2O/c1-2-15-14-23-10-9-18(15)12-20(23)13-22-21(24)19-8-7-16-5-3-4-6-17(16)11-19/h1,3-8,11,15,18,20H,9-10,12-14H2,(H,22,24)/t15-,18+,20-/m1/s1
InChIKeyYEHISLMRGVAGLN-MOXGXCLJSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 11943430
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
CID 73149528
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061
N-[[(2R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 167420863
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943418
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
N-[(3-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 106126364

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide (CID 163009986) is N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide is C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is YEHISLMRGVAGLN-MOXGXCLJSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-15-14-23-10-9-18(15)12-20(23)13-22-21(24)19-8-7-16-5-3-4-6-17(16)11-19/h1,3-8,11,15,18,20H,9-10,12-14H2,(H,22,24)/t15-,18+,20-/m1/s1.
What are the key properties of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide?
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 163009986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).