octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate

C18H27NO2 — CID 104559199

IUPACoctan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-8-14(2)21-18(20)17-10-7-9-15-13-19-12-11-16(15)17/h7,9-10,14,19H,3-6,8,11-13H2,1-2H3
InChIKeyGMDFWXMXAXDUKF-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.85
Rot. Bonds7

About octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate

octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate (PubChem CID 104559199) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
PubChem CID104559199
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameoctan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
SMILESCCCCCCC(C)OC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-8-14(2)21-18(20)17-10-7-9-15-13-19-12-11-16(15)17/h7,9-10,14,19H,3-6,8,11-13H2,1-2H3
InChIKeyGMDFWXMXAXDUKF-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.85
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

1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
octan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999609
octan-2-yl naphthalene-1-carboxylate
CID 152706157
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
pentadecan-2-yl 3-methylbenzoate
CID 531573
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
pentadecan-2-yl 3-fluorobenzoate
CID 579150
N-(2-methylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558421
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The IUPAC name of octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate (CID 104559199) is octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate.
What is the SMILES notation for octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The canonical SMILES for octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate is CCCCCCC(C)OC(=O)c1cccc2c1CCNC2.
What is the InChIKey of octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
The InChIKey is GMDFWXMXAXDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-8-14(2)21-18(20)17-10-7-9-15-13-19-12-11-16(15)17/h7,9-10,14,19H,3-6,8,11-13H2,1-2H3.
What are the key properties of octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate?
octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate is sourced from PubChem (CID 104559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).