7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol

C16H27NO — CID 68539267

IUPAC7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCN1CCC2CC(O)=C(CC)C=C2C1
InChIInChI=1S/C16H27NO/c1-3-5-6-8-17-9-7-14-11-16(18)13(4-2)10-15(14)12-17/h10,14,18H,3-9,11-12H2,1-2H3
InChIKeyDLTZXHWPIWFYLW-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.05
Rot. Bonds5

About 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol

7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 68539267) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
PubChem CID68539267
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCN1CCC2CC(O)=C(CC)C=C2C1
InChIInChI=1S/C16H27NO/c1-3-5-6-8-17-9-7-14-11-16(18)13(4-2)10-15(14)12-17/h10,14,18H,3-9,11-12H2,1-2H3
InChIKeyDLTZXHWPIWFYLW-UHFFFAOYSA-N
XLogP4.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol (CID 68539267) is 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol is CCCCCN1CCC2CC(O)=C(CC)C=C2C1.
What is the InChIKey of 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is DLTZXHWPIWFYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-5-6-8-17-9-7-14-11-16(18)13(4-2)10-15(14)12-17/h10,14,18H,3-9,11-12H2,1-2H3.
What are the key properties of 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 249.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 68539267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).