1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone

C20H24N2OS — CID 97381124

IUPAC1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C20H24N2OS/c1-16(23)22-11-9-20(18-5-3-2-4-6-18)8-10-21(14-19(20)22)13-17-7-12-24-15-17/h2-7,12,15,19H,8-11,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyPFZHTKMXLGYDMR-WOJBJXKFSA-N
MW340.49 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone

1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone (PubChem CID 97381124) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
PubChem CID97381124
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C20H24N2OS/c1-16(23)22-11-9-20(18-5-3-2-4-6-18)8-10-21(14-19(20)22)13-17-7-12-24-15-17/h2-7,12,15,19H,8-11,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyPFZHTKMXLGYDMR-WOJBJXKFSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 131643867
(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 97381142
1-[2-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110109685
1-methyl-4-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653046
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
CID 146223858
2-[1-(thiophen-3-ylmethyl)azetidin-3-yl]propanoic acid
CID 116684210
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid
CID 154916991
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 126466991

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The IUPAC name of 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) is 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone is CC(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@@H]12.
What is the InChIKey of 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
The InChIKey is PFZHTKMXLGYDMR-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16(23)22-11-9-20(18-5-3-2-4-6-18)8-10-21(14-19(20)22)13-17-7-12-24-15-17/h2-7,12,15,19H,8-11,13-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone?
1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone has a molecular weight of 340.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97381124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).