1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one

C22H34N2O2 — CID 163483331

IUPAC1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
SMILESCC(=O)CNC(Cc1ccccc1)[C@H](O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H34N2O2/c1-17(25)14-23-21(13-18-7-3-2-4-8-18)22(26)16-24-12-11-19-9-5-6-10-20(19)15-24/h2-4,7-8,19-23,26H,5-6,9-16H2,1H3/t19-,20+,21?,22+/m0/s1
InChIKeyCGLGRSJUKVGSJK-ICOBXAEASA-N
MW358.53 g/mol
LogP2.65
Rot. Bonds8

About 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one

1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one (PubChem CID 163483331) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
PubChem CID163483331
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
SMILESCC(=O)CNC(Cc1ccccc1)[C@H](O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H34N2O2/c1-17(25)14-23-21(13-18-7-3-2-4-8-18)22(26)16-24-12-11-19-9-5-6-10-20(19)15-24/h2-4,7-8,19-23,26H,5-6,9-16H2,1H3/t19-,20+,21?,22+/m0/s1
InChIKeyCGLGRSJUKVGSJK-ICOBXAEASA-N
XLogP2.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol
CID 143073927
N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide
CID 143934393
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
N-[1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]piperidin-3-yl]acetamide
CID 139013773
N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58805259
(4aS)-2-[(2R)-3-[(2-acetamidoacetyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142483
N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
CID 70261451
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one (CID 163483331) is 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one is CC(=O)CNC(Cc1ccccc1)[C@H](O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one?
The InChIKey is CGLGRSJUKVGSJK-ICOBXAEASA-N. The full InChI is InChI=1S/C22H34N2O2/c1-17(25)14-23-21(13-18-7-3-2-4-8-18)22(26)16-24-12-11-19-9-5-6-10-20(19)15-24/h2-4,7-8,19-23,26H,5-6,9-16H2,1H3/t19-,20+,21?,22+/m0/s1.
What are the key properties of 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one?
1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one has a molecular weight of 358.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one is sourced from PubChem (CID 163483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).