methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H28N2O5 — CID 112721690

IUPACmethyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2c(OC)c(CNCCCO)cc(OC)c2C1C
InChIInChI=1S/C18H28N2O5/c1-12-16-14(6-8-20(12)18(22)25-4)17(24-3)13(10-15(16)23-2)11-19-7-5-9-21/h10,12,19,21H,5-9,11H2,1-4H3
InChIKeyHYMRHJPUSYSIRY-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.86
Rot. Bonds7

About methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721690) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721690
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2c(OC)c(CNCCCO)cc(OC)c2C1C
InChIInChI=1S/C18H28N2O5/c1-12-16-14(6-8-20(12)18(22)25-4)17(24-3)13(10-15(16)23-2)11-19-7-5-9-21/h10,12,19,21H,5-9,11H2,1-4H3
InChIKeyHYMRHJPUSYSIRY-UHFFFAOYSA-N
XLogP1.86
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 1-ethyl-6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721693
ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721669
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956467
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
N-[(5,8-dimethoxy-1-propyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methyl]propan-1-amine
CID 83956961
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956778
N-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956744
2-ethyl-5,8-dimethoxy-1-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 112721746
N-[(5,8-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
CID 83956932
methyl 6-(diethylaminomethyl)-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721685

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721690) is methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2c(OC)c(CNCCCO)cc(OC)c2C1C.
What is the InChIKey of methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HYMRHJPUSYSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-12-16-14(6-8-20(12)18(22)25-4)17(24-3)13(10-15(16)23-2)11-19-7-5-9-21/h10,12,19,21H,5-9,11H2,1-4H3.
What are the key properties of methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).