(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone

C17H30N2O2 — CID 106981004

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CCC3(O)CCCCC3C2)CCNC1
InChIInChI=1S/C17H30N2O2/c1-13(2)16(7-9-18-12-16)15(20)19-10-8-17(21)6-4-3-5-14(17)11-19/h13-14,18,21H,3-12H2,1-2H3
InChIKeyCTAQYGWCGBTDQQ-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.78
Rot. Bonds2

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone (PubChem CID 106981004) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
PubChem CID106981004
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CCC3(O)CCCCC3C2)CCNC1
InChIInChI=1S/C17H30N2O2/c1-13(2)16(7-9-18-12-16)15(20)19-10-8-17(21)6-4-3-5-14(17)11-19/h13-14,18,21H,3-12H2,1-2H3
InChIKeyCTAQYGWCGBTDQQ-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone with MolForge

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980620
(3R)-1-(3-propan-2-ylpyrrolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 106981005
8-azaspiro[4.5]decan-8-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980652
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981172
(3-ethyl-4-methylpiperazin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980687
(4-hydroxy-3-methylpiperidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981349
(3,4-dimethylpyrrolidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980906
2-[1-(3-propan-2-ylpyrrolidine-3-carbonyl)piperidin-3-yl]acetic acid
CID 106980595
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107032961
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 107217784
(3-propan-2-ylpyrrolidin-3-yl)-(3-propoxypiperidin-1-yl)methanone
CID 106980335

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone (CID 106981004) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone is CC(C)C1(C(=O)N2CCC3(O)CCCCC3C2)CCNC1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The InChIKey is CTAQYGWCGBTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-13(2)16(7-9-18-12-16)15(20)19-10-8-17(21)6-4-3-5-14(17)11-19/h13-14,18,21H,3-12H2,1-2H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone has a molecular weight of 294.44 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 106981004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).