1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone

C69H84N6O7 — CID 161330279

IUPAC1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@@H]1NCCc2ccccc21.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C13H17NO2.C12H15NO.4C11H13NO/c1-10(15)13-7-12(8-14-13)16-9-11-5-3-2-4-6-11;1-9(14)11-7-8-12(13-11)10-5-3-2-4-6-10;2*1-8(13)11-6-9-4-2-3-5-10(9)7-12-11;2*1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t12-,13+;11-,12+;4*11-/m101010/s1
InChIKeyVLIBSLRBCRWHTR-IQSPCPTPSA-N
MW1109.47 g/mol
LogP9.10
Rot. Bonds10

About 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone

1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone (PubChem CID 161330279) has the molecular formula C69H84N6O7 and a molecular weight of 1109.47 g/mol. Its IUPAC name is 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
PubChem CID161330279
Molecular FormulaC69H84N6O7
Molecular Weight1109.47 g/mol
Exact Mass1108.64
IUPAC Name1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@@H]1NCCc2ccccc21.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C13H17NO2.C12H15NO.4C11H13NO/c1-10(15)13-7-12(8-14-13)16-9-11-5-3-2-4-6-11;1-9(14)11-7-8-12(13-11)10-5-3-2-4-6-10;2*1-8(13)11-6-9-4-2-3-5-10(9)7-12-11;2*1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t12-,13+;11-,12+;4*11-/m101010/s1
InChIKeyVLIBSLRBCRWHTR-IQSPCPTPSA-N
XLogP9.10
TPSA183.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.47
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone (CID 161330279) is 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone is CC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@@H]1NCCc2ccccc21.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21.
What is the InChIKey of 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
The InChIKey is VLIBSLRBCRWHTR-IQSPCPTPSA-N. The full InChI is InChI=1S/C13H17NO2.C12H15NO.4C11H13NO/c1-10(15)13-7-12(8-14-13)16-9-11-5-3-2-4-6-11;1-9(14)11-7-8-12(13-11)10-5-3-2-4-6-10;2*1-8(13)11-6-9-4-2-3-5-10(9)7-12-11;2*1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t12-,13+;11-,12+;4*11-/m101010/s1.
What are the key properties of 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone?
1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone has a molecular weight of 1109.47 g/mol, XLogP of 9.10, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone;1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone is sourced from PubChem (CID 161330279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).