[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

C17H31NO — CID 134853256

IUPAC[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCC1CCC2CCCCC23CC[C@@H](CO)N13
InChIInChI=1S/C17H31NO/c1-2-3-7-15-9-8-14-6-4-5-11-17(14)12-10-16(13-19)18(15)17/h14-16,19H,2-13H2,1H3/t14?,15?,16-,17?/m0/s1
InChIKeyBGBFXHCJNCIRRA-PYCMUAIMSA-N
MW265.44 g/mol
LogP3.72
Rot. Bonds4

About [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (PubChem CID 134853256) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
PubChem CID134853256
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCC1CCC2CCCCC23CC[C@@H](CO)N13
InChIInChI=1S/C17H31NO/c1-2-3-7-15-9-8-14-6-4-5-11-17(14)12-10-16(13-19)18(15)17/h14-16,19H,2-13H2,1H3/t14?,15?,16-,17?/m0/s1
InChIKeyBGBFXHCJNCIRRA-PYCMUAIMSA-N
XLogP3.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol with MolForge

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Related Compounds

[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
CID 134974553
(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
CID 10572055
(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol
CID 102217744
[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
CID 54597645
(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate
CID 72762026
3-[(3R,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]propan-1-ol
CID 134827947
[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate
CID 22832878
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536
[1-butyl-5-(hydroxymethyl)pyrrolidin-2-yl]methanol
CID 119095281
(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
CID 140947004
(3R,5S,7aR,11aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hexyl-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one
CID 11037229

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The IUPAC name of [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (CID 134853256) is [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.
What is the SMILES notation for [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The canonical SMILES for [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is CCCCC1CCC2CCCCC23CC[C@@H](CO)N13.
What is the InChIKey of [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The InChIKey is BGBFXHCJNCIRRA-PYCMUAIMSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-7-15-9-8-14-6-4-5-11-17(14)12-10-16(13-19)18(15)17/h14-16,19H,2-13H2,1H3/t14?,15?,16-,17?/m0/s1.
What are the key properties of [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol has a molecular weight of 265.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is sourced from PubChem (CID 134853256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).