2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone

C16H24N2O — CID 51675918

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H24N2O/c1-17-9-4-7-15(17)16(19)12-18-10-8-13-5-2-3-6-14(13)11-18/h4,7,9,13-14H,2-3,5-6,8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyNFNNGSVLJPULFU-ZIAGYGMSSA-N
MW260.38 g/mol
LogP2.72
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 51675918) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID51675918
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H24N2O/c1-17-9-4-7-15(17)16(19)12-18-10-8-13-5-2-3-6-14(13)11-18/h4,7,9,13-14H,2-3,5-6,8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyNFNNGSVLJPULFU-ZIAGYGMSSA-N
XLogP2.72
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone with MolForge

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Related Compounds

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 129428064
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 63163799
2-(3,4-dihydroxypyrrolidin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 106670312
1-(1-methylpyrrol-2-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 61242976
N-methyl-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]piperidine-3-carboxamide
CID 113234331
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112841566
3-cyclohexyl-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213475
2-cyclopropyl-1-(1-methylpyrrol-2-yl)ethanone
CID 152565416
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone
CID 63119820

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone (CID 51675918) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CN1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is NFNNGSVLJPULFU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O/c1-17-9-4-7-15(17)16(19)12-18-10-8-13-5-2-3-6-14(13)11-18/h4,7,9,13-14H,2-3,5-6,8,10-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 51675918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).