tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H30N2O4 — CID 112721797

IUPACtert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1CNCCCO)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-8-6-14-10-15(12-20-7-5-9-22)17(24-4)11-16(14)13-21/h10-11,20,22H,5-9,12-13H2,1-4H3
InChIKeyQBARKBRUWQEOPD-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721797) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721797
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1CNCCCO)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-8-6-14-10-15(12-20-7-5-9-22)17(24-4)11-16(14)13-21/h10-11,20,22H,5-9,12-13H2,1-4H3
InChIKeyQBARKBRUWQEOPD-UHFFFAOYSA-N
XLogP2.46
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.46
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

tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721564
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
CID 119125906
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721797) is tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1CNCCCO)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QBARKBRUWQEOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-8-6-14-10-15(12-20-7-5-9-22)17(24-4)11-16(14)13-21/h10-11,20,22H,5-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).