1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C25H30N2O3 — CID 8754099

IUPAC1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CC=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/t23-/m1/s1
InChIKeyAUCFOCJGVZYTAL-HSZRJFAPSA-N
MW406.53 g/mol
LogP4.16
Rot. Bonds6

About 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8754099) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8754099
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CC=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/t23-/m1/s1
InChIKeyAUCFOCJGVZYTAL-HSZRJFAPSA-N
XLogP4.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754096
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 17417237
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
2,3-dihydroindol-1-yl-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 112824456
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34666626
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 27893674
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8754099) is 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CC=C(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is AUCFOCJGVZYTAL-HSZRJFAPSA-N. 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/t23-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 406.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8754099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).