ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H30N2O4 — CID 112721840

IUPACethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(CNCCCO)c(OCC)cc2C1C
InChIInChI=1S/C19H30N2O4/c1-4-24-18-12-17-14(3)21(19(23)25-5-2)9-7-15(17)11-16(18)13-20-8-6-10-22/h11-12,14,20,22H,4-10,13H2,1-3H3
InChIKeyGYACKXPYNJAFFL-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.63
Rot. Bonds8

About ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721840) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721840
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nameethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(CNCCCO)c(OCC)cc2C1C
InChIInChI=1S/C19H30N2O4/c1-4-24-18-12-17-14(3)21(19(23)25-5-2)9-7-15(17)11-16(18)13-20-8-6-10-22/h11-12,14,20,22H,4-10,13H2,1-3H3
InChIKeyGYACKXPYNJAFFL-UHFFFAOYSA-N
XLogP2.63
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
3-[(7-ethoxy-1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylamino]propan-1-ol
CID 83956373
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
CID 83956328
methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721690
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 51499126
5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pentan-1-ol
CID 107302952
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721840) is ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(CNCCCO)c(OCC)cc2C1C.
What is the InChIKey of ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GYACKXPYNJAFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-4-24-18-12-17-14(3)21(19(23)25-5-2)9-7-15(17)11-16(18)13-20-8-6-10-22/h11-12,14,20,22H,4-10,13H2,1-3H3.
What are the key properties of ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).