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

C17H27NO — CID 122400430

IUPAC2-[(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
SMILESC#CC[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C17H27NO/c1-2-4-13-5-3-6-17-16(13)10-9-14-7-8-15(11-12-19)18(14)17/h1,13-17,19H,3-12H2/t13-,14-,15+,16+,17-/m1/s1
InChIKeyWRNKSSHZSHYKMN-UHDSXZAQSA-N
MW261.41 g/mol
LogP2.80
Rot. Bonds3

About 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

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 (PubChem CID 122400430) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122400430
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-[(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
SMILESC#CC[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@@H](CCO)N12
InChIInChI=1S/C17H27NO/c1-2-4-13-5-3-6-17-16(13)10-9-14-7-8-15(11-12-19)18(14)17/h1,13-17,19H,3-12H2/t13-,14-,15+,16+,17-/m1/s1
InChIKeyWRNKSSHZSHYKMN-UHDSXZAQSA-N
XLogP2.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 162880220
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC[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,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?
The InChIKey is WRNKSSHZSHYKMN-UHDSXZAQSA-N. The full InChI is InChI=1S/C17H27NO/c1-2-4-13-5-3-6-17-16(13)10-9-14-7-8-15(11-12-19)18(14)17/h1,13-17,19H,3-12H2/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 261.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122400430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).