methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C15H22N2O4 — CID 82581973

IUPACmethyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2N)C1
InChIInChI=1S/C15H22N2O4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8,16H2,1-4H3
InChIKeyKINVNXBTKYMMBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 82581973) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID82581973
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2N)C1
InChIInChI=1S/C15H22N2O4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8,16H2,1-4H3
InChIKeyKINVNXBTKYMMBE-UHFFFAOYSA-N
XLogP1.21
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582527
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842
2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 82581731
(3-amino-6-propan-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 57149622
5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11086211

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 82581973) is methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is COC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2N)C1.
What is the InChIKey of methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is KINVNXBTKYMMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8,16H2,1-4H3.
What are the key properties of methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 294.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 82581973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).