2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C25H31N2O3+ — CID 8856433

IUPAC2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)N2CC=C(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H30N2O3/c1-29-21-10-11-22(24(17-21)30-2)23-9-6-14-27(23)18-25(28)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-/m1/s1
InChIKeySYSIXCRWXSLQHY-HSZRJFAPSA-O
MW407.53 g/mol
LogP2.74
Rot. Bonds6

About 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8856433) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8856433
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)N2CC=C(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H30N2O3/c1-29-21-10-11-22(24(17-21)30-2)23-9-6-14-27(23)18-25(28)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-/m1/s1
InChIKeySYSIXCRWXSLQHY-HSZRJFAPSA-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

4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8854456
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8856433) is 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is COc1ccc([C@H]2CCC[NH+]2CC(=O)N2CC=C(c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is SYSIXCRWXSLQHY-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H30N2O3/c1-29-21-10-11-22(24(17-21)30-2)23-9-6-14-27(23)18-25(28)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-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-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 2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).