methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol

C57H81F3N6O6S — CID 162018403

IUPACmethane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol
SMILESC.C.C.C.C.CN1CCc2c(C#N)cccc2C1.CN1CCc2c(C=O)cccc2C1.CN1CCc2c(O)cccc2C1.CN1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1.Oc1cccc2c1CCNC2
InChIInChI=1S/C11H12F3NO3S.C11H12N2.C11H13NO.C10H13NO.C9H11NO.5CH4/c1-15-6-5-9-8(7-15)3-2-4-10(9)18-19(16,17)11(12,13)14;1-13-6-5-11-9(7-12)3-2-4-10(11)8-13;1-12-6-5-11-9(7-12)3-2-4-10(11)8-13;1-11-6-5-9-8(7-11)3-2-4-10(9)12;11-9-3-1-2-7-6-10-5-4-8(7)9;;;;;/h2-4H,5-7H2,1H3;2-4H,5-6,8H2,1H3;2-4,8H,5-7H2,1H3;2-4,12H,5-7H2,1H3;1-3,10-11H,4-6H2;5*1H4
InChIKeyYUKPMBGQUAIAFV-UHFFFAOYSA-N
MW1035.37 g/mol
LogP10.53
Rot. Bonds3

About methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol

methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol (PubChem CID 162018403) has the molecular formula C57H81F3N6O6S and a molecular weight of 1035.37 g/mol. Its IUPAC name is methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol.

Molecular Properties

Compound Namemethane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol
PubChem CID162018403
Molecular FormulaC57H81F3N6O6S
Molecular Weight1035.37 g/mol
Exact Mass1034.59
IUPAC Namemethane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol
SMILESC.C.C.C.C.CN1CCc2c(C#N)cccc2C1.CN1CCc2c(C=O)cccc2C1.CN1CCc2c(O)cccc2C1.CN1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1.Oc1cccc2c1CCNC2
InChIInChI=1S/C11H12F3NO3S.C11H12N2.C11H13NO.C10H13NO.C9H11NO.5CH4/c1-15-6-5-9-8(7-15)3-2-4-10(9)18-19(16,17)11(12,13)14;1-13-6-5-11-9(7-12)3-2-4-10(11)8-13;1-12-6-5-11-9(7-12)3-2-4-10(11)8-13;1-11-6-5-9-8(7-11)3-2-4-10(9)12;11-9-3-1-2-7-6-10-5-4-8(7)9;;;;;/h2-4H,5-7H2,1H3;2-4H,5-6,8H2,1H3;2-4,8H,5-7H2,1H3;2-4,12H,5-7H2,1H3;1-3,10-11H,4-6H2;5*1H4
InChIKeyYUKPMBGQUAIAFV-UHFFFAOYSA-N
XLogP10.53
TPSA149.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.37
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol?
The IUPAC name of methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol (CID 162018403) is methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol.
What is the SMILES notation for methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol?
The canonical SMILES for methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol is C.C.C.C.C.CN1CCc2c(C#N)cccc2C1.CN1CCc2c(C=O)cccc2C1.CN1CCc2c(O)cccc2C1.CN1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1.Oc1cccc2c1CCNC2.
What is the InChIKey of methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol?
The InChIKey is YUKPMBGQUAIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S.C11H12N2.C11H13NO.C10H13NO.C9H11NO.5CH4/c1-15-6-5-9-8(7-15)3-2-4-10(9)18-19(16,17)11(12,13)14;1-13-6-5-11-9(7-12)3-2-4-10(11)8-13;1-12-6-5-11-9(7-12)3-2-4-10(11)8-13;1-11-6-5-9-8(7-11)3-2-4-10(9)12;11-9-3-1-2-7-6-10-5-4-8(7)9;;;;;/h2-4H,5-7H2,1H3;2-4H,5-6,8H2,1H3;2-4,8H,5-7H2,1H3;2-4,12H,5-7H2,1H3;1-3,10-11H,4-6H2;5*1H4.
What are the key properties of methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol?
methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol has a molecular weight of 1035.37 g/mol, XLogP of 10.53, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde;2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile;2-methyl-3,4-dihydro-1H-isoquinolin-5-ol;(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl) trifluoromethanesulfonate;1,2,3,4-tetrahydroisoquinolin-5-ol is sourced from PubChem (CID 162018403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).