2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone

C38H51N4O+ — CID 139267666

IUPAC2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone
SMILESCC1(C)CC(N2CCCCC2)=CC=[N+]1CC(=O)N1CC2C(c3ccccc3)CC(N3CCCC3)(CC2c2ccccc2)C1
InChIInChI=1S/C38H51N4O/c1-37(2)24-32(39-19-10-5-11-20-39)18-23-42(37)28-36(43)40-27-35-33(30-14-6-3-7-15-30)25-38(29-40,41-21-12-13-22-41)26-34(35)31-16-8-4-9-17-31/h3-4,6-9,14-18,23,33-35H,5,10-13,19-22,24-29H2,1-2H3/q+1
InChIKeyQPULPWJESSLDNV-UHFFFAOYSA-N
MW579.85 g/mol
LogP6.28
Rot. Bonds6

About 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone

2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone (PubChem CID 139267666) has the molecular formula C38H51N4O+ and a molecular weight of 579.85 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone
PubChem CID139267666
Molecular FormulaC38H51N4O+
Molecular Weight579.85 g/mol
Exact Mass579.41
IUPAC Name2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone
SMILESCC1(C)CC(N2CCCCC2)=CC=[N+]1CC(=O)N1CC2C(c3ccccc3)CC(N3CCCC3)(CC2c2ccccc2)C1
InChIInChI=1S/C38H51N4O/c1-37(2)24-32(39-19-10-5-11-20-39)18-23-42(37)28-36(43)40-27-35-33(30-14-6-3-7-15-30)25-38(29-40,41-21-12-13-22-41)26-34(35)31-16-8-4-9-17-31/h3-4,6-9,14-18,23,33-35H,5,10-13,19-22,24-29H2,1-2H3/q+1
InChIKeyQPULPWJESSLDNV-UHFFFAOYSA-N
XLogP6.28
TPSA29.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone with MolForge

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Related Compounds

N-ethyl-6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-amine
CID 51347364
1-[1-(dimethylamino)-6,9-diphenyl-3-azabicyclo[3.2.2]nonan-3-yl]-2-piperidin-1-ylethanone
CID 127051457
1-[(3R,5R)-3,5-diphenyl-1-bicyclo[2.2.2]octanyl]pyrrolidine
CID 11256011
(2R,6R,7S)-6,7-diphenyl-4-piperidin-1-ylbicyclo[2.2.2]octan-2-ol
CID 16726334
ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate
CID 11697757
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 120746633
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate
CID 25266100
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 120742858

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone?
The IUPAC name of 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone (CID 139267666) is 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone?
The canonical SMILES for 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone is CC1(C)CC(N2CCCCC2)=CC=[N+]1CC(=O)N1CC2C(c3ccccc3)CC(N3CCCC3)(CC2c2ccccc2)C1.
What is the InChIKey of 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone?
The InChIKey is QPULPWJESSLDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N4O/c1-37(2)24-32(39-19-10-5-11-20-39)18-23-42(37)28-36(43)40-27-35-33(30-14-6-3-7-15-30)25-38(29-40,41-21-12-13-22-41)26-34(35)31-16-8-4-9-17-31/h3-4,6-9,14-18,23,33-35H,5,10-13,19-22,24-29H2,1-2H3/q+1.
What are the key properties of 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone?
2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone has a molecular weight of 579.85 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-piperidin-1-yl-3H-pyridin-1-ium-1-yl)-1-(6,9-diphenyl-1-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-3-yl)ethanone is sourced from PubChem (CID 139267666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).