(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one

C16H27NO2 — CID 101502270

IUPAC(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
SMILESCCCC[C@H]1C[C@@H]([C@H]2CCCC[C@@]23N1C(=O)CC3)O
InChIInChI=1S/C16H27NO2/c1-2-3-6-12-11-14(18)13-7-4-5-9-16(13)10-8-15(19)17(12)16/h12-14,18H,2-11H2,1H3/t12-,13+,14-,16-/m0/s1
InChIKeyCNRNQCMHHIAGBZ-FQLMCAECSA-N
MW265.39 g/mol
LogP2.70
Rot. Bonds3

About (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one

(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one (PubChem CID 101502270) has the molecular formula C16H27NO2 and a molecular weight of 265.39 g/mol. Its IUPAC name is (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one.

Molecular Properties

Compound Name(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
PubChem CID101502270
Molecular FormulaC16H27NO2
Molecular Weight265.39 g/mol
Exact Mass265.20
IUPAC Name(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
SMILESCCCC[C@H]1C[C@@H]([C@H]2CCCC[C@@]23N1C(=O)CC3)O
InChIInChI=1S/C16H27NO2/c1-2-3-6-12-11-14(18)13-7-4-5-9-16(13)10-8-15(19)17(12)16/h12-14,18H,2-11H2,1H3/t12-,13+,14-,16-/m0/s1
InChIKeyCNRNQCMHHIAGBZ-FQLMCAECSA-N
XLogP2.70
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity357

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The IUPAC name of (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one (CID 101502270) is (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one.
What is the SMILES notation for (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The canonical SMILES for (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one is CCCC[C@H]1C[C@@H]([C@H]2CCCC[C@@]23N1C(=O)CC3)O.
What is the InChIKey of (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The InChIKey is CNRNQCMHHIAGBZ-FQLMCAECSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-3-6-12-11-14(18)13-7-4-5-9-16(13)10-8-15(19)17(12)16/h12-14,18H,2-11H2,1H3/t12-,13+,14-,16-/m0/s1.
What are the key properties of (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one has a molecular weight of 265.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one is sourced from PubChem (CID 101502270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).