2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

C19H35NO — CID 101487400

IUPAC2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
SMILESCCCCC[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C19H35NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h15-19,21H,2-14H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyHTKBYBVWXZGWBV-ZSXDVEMLSA-N
MW293.50 g/mol
LogP4.36
Rot. Bonds6

About 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol (PubChem CID 101487400) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
PubChem CID101487400
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
SMILESCCCCC[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C19H35NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h15-19,21H,2-14H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyHTKBYBVWXZGWBV-ZSXDVEMLSA-N
XLogP4.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol with MolForge

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Related Compounds

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CID 122400430
2-[(1S,3aS,5aR,6S,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
CID 162880220
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CID 102061720
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CID 101108976
1-pentyl-2-propylcyclopentane
CID 549948
1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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CID 10654739

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol?
The IUPAC name of 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol (CID 101487400) is 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol.
What is the SMILES notation for 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol?
The canonical SMILES for 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol is CCCCC[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@@H](CCO)N12.
What is the InChIKey of 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol?
The InChIKey is HTKBYBVWXZGWBV-ZSXDVEMLSA-N. The full InChI is InChI=1S/C19H35NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h15-19,21H,2-14H2,1H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol?
2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol has a molecular weight of 293.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol is sourced from PubChem (CID 101487400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).