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

C19H28N3O+ — CID 9489950

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[nH+]c1N1CCCC1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3O/c23-19(22-13-9-15-6-1-2-7-16(15)14-22)17-8-5-10-20-18(17)21-11-3-4-12-21/h5,8,10,15-16H,1-4,6-7,9,11-14H2/p+1/t15-,16-/m1/s1
InChIKeyYQXXBFOHENQFQD-HZPDHXFCSA-O
MW314.45 g/mol
LogP2.75
Rot. Bonds2

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

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone (PubChem CID 9489950) has the molecular formula C19H28N3O+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone
PubChem CID9489950
Molecular FormulaC19H28N3O+
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[nH+]c1N1CCCC1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3O/c23-19(22-13-9-15-6-1-2-7-16(15)14-22)17-8-5-10-20-18(17)21-11-3-4-12-21/h5,8,10,15-16H,1-4,6-7,9,11-14H2/p+1/t15-,16-/m1/s1
InChIKeyYQXXBFOHENQFQD-HZPDHXFCSA-O
XLogP2.75
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
CID 81442594
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
CID 9490040
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone (CID 9489950) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone is O=C(c1ccc[nH+]c1N1CCCC1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone?
The InChIKey is YQXXBFOHENQFQD-HZPDHXFCSA-O. The full InChI is InChI=1S/C19H27N3O/c23-19(22-13-9-15-6-1-2-7-16(15)14-22)17-8-5-10-20-18(17)21-11-3-4-12-21/h5,8,10,15-16H,1-4,6-7,9,11-14H2/p+1/t15-,16-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone has a molecular weight of 314.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 9489950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).