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

C85H101N7O9 — CID 159334202

IUPAC1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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)C1NCCc2ccccc21.CC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C16H17NO2.C13H17NO2.C12H15NO.4C11H13NO/c1-11(18)16-9-15(10-17-16)19-14-7-6-12-4-2-3-5-13(12)8-14;1-10(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/h2-8,15-17H,9-10H2,1H3;2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t15-,16-;12-,13+;11-,12+;3*11-;/m010101./s1
InChIKeyLFHZYLQZJBAMNO-LJNWPFOBSA-N
MW1364.78 g/mol
LogP11.63
Rot. Bonds13

About 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 159334202) has the molecular formula C85H101N7O9 and a molecular weight of 1364.78 g/mol. Its IUPAC name is 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 CID159334202
Molecular FormulaC85H101N7O9
Molecular Weight1364.78 g/mol
Exact Mass1363.77
IUPAC Name1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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)C1NCCc2ccccc21.CC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C16H17NO2.C13H17NO2.C12H15NO.4C11H13NO/c1-11(18)16-9-15(10-17-16)19-14-7-6-12-4-2-3-5-13(12)8-14;1-10(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/h2-8,15-17H,9-10H2,1H3;2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t15-,16-;12-,13+;11-,12+;3*11-;/m010101./s1
InChIKeyLFHZYLQZJBAMNO-LJNWPFOBSA-N
XLogP11.63
TPSA222.16 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.78
LogP ≤ 511.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 161214136
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 159334202) is 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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)C1NCCc2ccccc21.CC(=O)[C@@H]1CC[C@H](c2ccccc2)N1.CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1.CC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1.CC(=O)[C@@H]1Cc2ccccc2CN1.CC(=O)[C@H]1Cc2ccccc2CN1.CC(=O)[C@H]1NCCc2ccccc21.
What is the InChIKey of 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 LFHZYLQZJBAMNO-LJNWPFOBSA-N. The full InChI is InChI=1S/C16H17NO2.C13H17NO2.C12H15NO.4C11H13NO/c1-11(18)16-9-15(10-17-16)19-14-7-6-12-4-2-3-5-13(12)8-14;1-10(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/h2-8,15-17H,9-10H2,1H3;2-6,12-14H,7-9H2,1H3;2-6,11-13H,7-8H2,1H3;4*2-5,11-12H,6-7H2,1H3/t15-,16-;12-,13+;11-,12+;3*11-;/m010101./s1.
What are the key properties of 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 1364.78 g/mol, XLogP of 11.63, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-naphthalen-2-yloxypyrrolidin-2-yl]ethanone;1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]ethanone;1-[(2S,5R)-5-phenylpyrrolidin-2-yl]ethanone;1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;1-(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 159334202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).