(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one

C16H25NO — CID 132849618

IUPAC(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one
SMILESCCCC[C@@H]1CC[C@@H]2CC=CC(=O)[C@]23CCCN13
InChIInChI=1S/C16H25NO/c1-2-3-7-14-10-9-13-6-4-8-15(18)16(13)11-5-12-17(14)16/h4,8,13-14H,2-3,5-7,9-12H2,1H3/t13-,14+,16-/m0/s1
InChIKeyVMTIZOQBYRAGHV-LZWOXQAQSA-N
MW247.38 g/mol
LogP3.32
Rot. Bonds3

About (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one

(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one (PubChem CID 132849618) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one.

Molecular Properties

Compound Name(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one
PubChem CID132849618
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one
SMILESCCCC[C@@H]1CC[C@@H]2CC=CC(=O)[C@]23CCCN13
InChIInChI=1S/C16H25NO/c1-2-3-7-14-10-9-13-6-4-8-15(18)16(13)11-5-12-17(14)16/h4,8,13-14H,2-3,5-7,9-12H2,1H3/t13-,14+,16-/m0/s1
InChIKeyVMTIZOQBYRAGHV-LZWOXQAQSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one?
The IUPAC name of (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one (CID 132849618) is (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one.
What is the SMILES notation for (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one?
The canonical SMILES for (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one is CCCC[C@@H]1CC[C@@H]2CC=CC(=O)[C@]23CCCN13.
What is the InChIKey of (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one?
The InChIKey is VMTIZOQBYRAGHV-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-7-14-10-9-13-6-4-8-15(18)16(13)11-5-12-17(14)16/h4,8,13-14H,2-3,5-7,9-12H2,1H3/t13-,14+,16-/m0/s1.
What are the key properties of (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one?
(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one has a molecular weight of 247.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one is sourced from PubChem (CID 132849618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).