5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol

C15H28N2O — CID 129426171

IUPAC5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol
SMILESOCCCCCN1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C15H28N2O/c18-9-5-1-3-7-16-10-13-11-17-8-4-2-6-15(17)14(13)12-16/h13-15,18H,1-12H2/t13-,14-,15+/m1/s1
InChIKeyJUEBTNNNOCUEPL-KFWWJZLASA-N
MW252.40 g/mol
LogP1.57
Rot. Bonds5

About 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol

5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol (PubChem CID 129426171) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol
PubChem CID129426171
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol
SMILESOCCCCCN1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C15H28N2O/c18-9-5-1-3-7-16-10-13-11-17-8-4-2-6-15(17)14(13)12-16/h13-15,18H,1-12H2/t13-,14-,15+/m1/s1
InChIKeyJUEBTNNNOCUEPL-KFWWJZLASA-N
XLogP1.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol?
The IUPAC name of 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol (CID 129426171) is 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol?
The canonical SMILES for 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol is OCCCCCN1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1.
What is the InChIKey of 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol?
The InChIKey is JUEBTNNNOCUEPL-KFWWJZLASA-N. The full InChI is InChI=1S/C15H28N2O/c18-9-5-1-3-7-16-10-13-11-17-8-4-2-6-15(17)14(13)12-16/h13-15,18H,1-12H2/t13-,14-,15+/m1/s1.
What are the key properties of 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol?
5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol has a molecular weight of 252.40 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol is sourced from PubChem (CID 129426171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).