octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C18H27NO2 — CID 63540314

IUPACoctyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCCCCCCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C18H27NO2/c1-2-3-4-5-6-9-12-21-18(20)17-13-15-10-7-8-11-16(15)14-19-17/h7-8,10-11,17,19H,2-6,9,12-14H2,1H3
InChIKeyFBFMKZAGWURKRL-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.60
Rot. Bonds8

About octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 63540314) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameoctyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID63540314
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameoctyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCCCCCCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C18H27NO2/c1-2-3-4-5-6-9-12-21-18(20)17-13-15-10-7-8-11-16(15)14-19-17/h7-8,10-11,17,19H,2-6,9,12-14H2,1H3
InChIKeyFBFMKZAGWURKRL-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.60
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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Related Compounds

heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 11599455
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 62382907

Frequently Asked Questions

What is the IUPAC name of octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 63540314) is octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CCCCCCCCOC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is FBFMKZAGWURKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-3-4-5-6-9-12-21-18(20)17-13-15-10-7-8-11-16(15)14-19-17/h7-8,10-11,17,19H,2-6,9,12-14H2,1H3.
What are the key properties of octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 63540314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).