1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone

C23H28N2O2 — CID 131643867

IUPAC1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
SMILESCOc1ccc(CN2CCC3(c4ccccc4)CCN(C(C)=O)C3C2)cc1
InChIInChI=1S/C23H28N2O2/c1-18(26)25-15-13-23(20-6-4-3-5-7-20)12-14-24(17-22(23)25)16-19-8-10-21(27-2)11-9-19/h3-11,22H,12-17H2,1-2H3
InChIKeyVQJUEBUEHMVUOB-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.46
Rot. Bonds4

About 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone

1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone (PubChem CID 131643867) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
PubChem CID131643867
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
SMILESCOc1ccc(CN2CCC3(c4ccccc4)CCN(C(C)=O)C3C2)cc1
InChIInChI=1S/C23H28N2O2/c1-18(26)25-15-13-23(20-6-4-3-5-7-20)12-14-24(17-22(23)25)16-19-8-10-21(27-2)11-9-19/h3-11,22H,12-17H2,1-2H3
InChIKeyVQJUEBUEHMVUOB-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 97381124
(2S)-1-acetyl-4-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 95811271
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
5-chloro-1-[(4-methoxyphenyl)methyl]-3,3-diphenylpiperidine
CID 102434786
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
CID 132779506
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
[(4aS,8aS)-1-methyl-7-[(4-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100909

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone (CID 131643867) is 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone is COc1ccc(CN2CCC3(c4ccccc4)CCN(C(C)=O)C3C2)cc1.
What is the InChIKey of 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The InChIKey is VQJUEBUEHMVUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-18(26)25-15-13-23(20-6-4-3-5-7-20)12-14-24(17-22(23)25)16-19-8-10-21(27-2)11-9-19/h3-11,22H,12-17H2,1-2H3.
What are the key properties of 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 131643867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).