1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone

C25H31N2O3+ — CID 8754096

IUPAC1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-29-21-10-11-24(30-2)22(17-21)23-9-6-14-27(23)25(28)18-26-15-12-20(13-16-26)19-7-4-3-5-8-19/h3-5,7-8,10-12,17,23H,6,9,13-16,18H2,1-2H3/p+1/t23-/m0/s1
InChIKeyAUCFOCJGVZYTAL-QHCPKHFHSA-O
MW407.53 g/mol
LogP2.74
Rot. Bonds6

About 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone (PubChem CID 8754096) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
PubChem CID8754096
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C25H30N2O3/c1-29-21-10-11-24(30-2)22(17-21)23-9-6-14-27(23)25(28)18-26-15-12-20(13-16-26)19-7-4-3-5-8-19/h3-5,7-8,10-12,17,23H,6,9,13-16,18H2,1-2H3/p+1/t23-/m0/s1
InChIKeyAUCFOCJGVZYTAL-QHCPKHFHSA-O
XLogP2.74
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595261
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34666626
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone (CID 8754096) is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone?
The InChIKey is AUCFOCJGVZYTAL-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H30N2O3/c1-29-21-10-11-24(30-2)22(17-21)23-9-6-14-27(23)25(28)18-26-15-12-20(13-16-26)19-7-4-3-5-8-19/h3-5,7-8,10-12,17,23H,6,9,13-16,18H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone?
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone has a molecular weight of 407.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8754096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).