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

C19H29NO — CID 162880220

IUPAC2-[(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
SMILESC#C/C=C\C[C@@H]1CCC[C@H]2[C@@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18-,19+/m1/s1
InChIKeyIQTIQAXNJBRKRG-CGYPUVJPSA-N
MW287.45 g/mol
LogP3.36
Rot. Bonds4

About 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

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 (PubChem CID 162880220) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162880220
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-[(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
SMILESC#C/C=C\C[C@@H]1CCC[C@H]2[C@@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18-,19+/m1/s1
InChIKeyIQTIQAXNJBRKRG-CGYPUVJPSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(1S,3aS,5aS,6S,9aR)-6-prop-2-ynyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
CID 122400430
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C/C=C\C[C@@H]1CCC[C@H]2[C@@H]1CC[C@H]1CC[C@@H](CCO)N12.
What is the InChIKey of 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?
The InChIKey is IQTIQAXNJBRKRG-CGYPUVJPSA-N. The full InChI is InChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 287.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162880220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).