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

C20H24N2O — CID 25355501

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H24N2O/c23-20(22-13-10-16-6-1-2-7-18(16)15-22)17-8-5-9-19(14-17)21-11-3-4-12-21/h3-5,8-9,11-12,14,16,18H,1-2,6-7,10,13,15H2/t16-,18-/m0/s1
InChIKeyFJXDURMNLJSLDJ-WMZOPIPTSA-N
MW308.43 g/mol
LogP4.13
Rot. Bonds2

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone (PubChem CID 25355501) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
PubChem CID25355501
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H24N2O/c23-20(22-13-10-16-6-1-2-7-18(16)15-22)17-8-5-9-19(14-17)21-11-3-4-12-21/h3-5,8-9,11-12,14,16,18H,1-2,6-7,10,13,15H2/t16-,18-/m0/s1
InChIKeyFJXDURMNLJSLDJ-WMZOPIPTSA-N
XLogP4.13
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63031103
1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxamide
CID 39314575
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 118781040
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 95313622
1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 119164521
3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95973877
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119072767
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone (CID 25355501) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccc2)c1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone?
The InChIKey is FJXDURMNLJSLDJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N2O/c23-20(22-13-10-16-6-1-2-7-18(16)15-22)17-8-5-9-19(14-17)21-11-3-4-12-21/h3-5,8-9,11-12,14,16,18H,1-2,6-7,10,13,15H2/t16-,18-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone has a molecular weight of 308.43 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 25355501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).