N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide

C20H28N2O2 — CID 11938692

IUPACN-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-15(23)21-19(17-8-3-2-4-9-17)13-20(24)22-12-11-16-7-5-6-10-18(16)14-22/h2-4,8-9,16,18-19H,5-7,10-14H2,1H3,(H,21,23)/t16-,18+,19+/m0/s1
InChIKeyVJAWXGAOOHSPRH-QXAKKESOSA-N
MW328.46 g/mol
LogP3.29
Rot. Bonds4

About N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide

N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 11938692) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID11938692
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-15(23)21-19(17-8-3-2-4-9-17)13-20(24)22-12-11-16-7-5-6-10-18(16)14-22/h2-4,8-9,16,18-19H,5-7,10-14H2,1H3,(H,21,23)/t16-,18+,19+/m0/s1
InChIKeyVJAWXGAOOHSPRH-QXAKKESOSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide with MolForge

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Related Compounds

N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
4-(3-acetamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239507
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
N-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 110887099

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide (CID 11938692) is N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide is CC(=O)N[C@H](CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is VJAWXGAOOHSPRH-QXAKKESOSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(23)21-19(17-8-3-2-4-9-17)13-20(24)22-12-11-16-7-5-6-10-18(16)14-22/h2-4,8-9,16,18-19H,5-7,10-14H2,1H3,(H,21,23)/t16-,18+,19+/m0/s1.
What are the key properties of N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide?
N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 328.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 11938692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).