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

C18H31NO2 — CID 139037658

IUPAC(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
SMILESCCCCCC[C@@H]1C[C@H](O)[C@H]2CCCC[C@]23CCC(=O)N13
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-8-14-13-16(20)15-9-6-7-11-18(15)12-10-17(21)19(14)18/h14-16,20H,2-13H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyUFVPUHRBCUPQEL-CBZIJGRNSA-N
MW293.45 g/mol
LogP3.64
Rot. Bonds5

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

(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one (PubChem CID 139037658) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one.

Molecular Properties

Compound Name(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
PubChem CID139037658
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
SMILESCCCCCC[C@@H]1C[C@H](O)[C@H]2CCCC[C@]23CCC(=O)N13
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-8-14-13-16(20)15-9-6-7-11-18(15)12-10-17(21)19(14)18/h14-16,20H,2-13H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyUFVPUHRBCUPQEL-CBZIJGRNSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,7S,7aS,11aS)-5-hexyl-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 (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The IUPAC name of (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one (CID 139037658) is (5R,7S,7aS,11aS)-5-hexyl-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 (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The canonical SMILES for (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one is CCCCCC[C@@H]1C[C@H](O)[C@H]2CCCC[C@]23CCC(=O)N13.
What is the InChIKey of (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
The InChIKey is UFVPUHRBCUPQEL-CBZIJGRNSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-3-4-5-8-14-13-16(20)15-9-6-7-11-18(15)12-10-17(21)19(14)18/h14-16,20H,2-13H2,1H3/t14-,15-,16+,18+/m1/s1.
What are the key properties of (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one?
(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one has a molecular weight of 293.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one is sourced from PubChem (CID 139037658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).