(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate

C21H35NO3 — CID 72762026

IUPAC(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate
SMILESCCCCCCC1CC(=O)C2CCCCC23CCC(COC(C)=O)N13
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-9-17-14-20(24)19-10-7-8-12-21(19)13-11-18(22(17)21)15-25-16(2)23/h17-19H,3-15H2,1-2H3
InChIKeyWENCIPPGJFUDAM-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.25
Rot. Bonds7

About (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate

(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate (PubChem CID 72762026) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate
PubChem CID72762026
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate
SMILESCCCCCCC1CC(=O)C2CCCCC23CCC(COC(C)=O)N13
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-9-17-14-20(24)19-10-7-8-12-21(19)13-11-18(22(17)21)15-25-16(2)23/h17-19H,3-15H2,1-2H3
InChIKeyWENCIPPGJFUDAM-UHFFFAOYSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
[(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
(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
2-trimethylsilylethyl (2S,4aS,8aR)-8a-but-3-enyl-2-hexyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
CID 10646554
[(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
(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
CID 10758459
(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol
CID 16719799
ethyl acetate;hexylcyclohexane
CID 23285784
(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
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
CID 174845633
[(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

Frequently Asked Questions

What is the IUPAC name of (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate?
The IUPAC name of (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) is (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate.
What is the SMILES notation for (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate?
The canonical SMILES for (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate is CCCCCCC1CC(=O)C2CCCCC23CCC(COC(C)=O)N13.
What is the InChIKey of (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate?
The InChIKey is WENCIPPGJFUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-4-5-6-9-17-14-20(24)19-10-7-8-12-21(19)13-11-18(22(17)21)15-25-16(2)23/h17-19H,3-15H2,1-2H3.
What are the key properties of (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate?
(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate has a molecular weight of 349.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate is sourced from PubChem (CID 72762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).