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

C16H24N2O3 — CID 83956778

IUPACmethyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccc(CNCCCO)cc2CC1C
InChIInChI=1S/C16H24N2O3/c1-12-8-15-9-13(10-17-6-3-7-19)4-5-14(15)11-18(12)16(20)21-2/h4-5,9,12,17,19H,3,6-8,10-11H2,1-2H3
InChIKeyUGQHPWNHAMYGGG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.67
Rot. Bonds5

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

methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83956778) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83956778
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccc(CNCCCO)cc2CC1C
InChIInChI=1S/C16H24N2O3/c1-12-8-15-9-13(10-17-6-3-7-19)4-5-14(15)11-18(12)16(20)21-2/h4-5,9,12,17,19H,3,6-8,10-11H2,1-2H3
InChIKeyUGQHPWNHAMYGGG-UHFFFAOYSA-N
XLogP1.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956784
1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138536083
1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenyl]piperidin-4-ol
CID 84754739
ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84747073
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-N-(2-methoxyethyl)acetamide
CID 112695615
methyl 6-[(3-hydroxypropylamino)methyl]-5,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721690
2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
CID 83956694
4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82163786
3-[(4-methoxy-3-propan-2-ylphenyl)methylamino]propan-1-ol
CID 94687238
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115660085
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83956778) is methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1Cc2ccc(CNCCCO)cc2CC1C.
What is the InChIKey of methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UGQHPWNHAMYGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-8-15-9-13(10-17-6-3-7-19)4-5-14(15)11-18(12)16(20)21-2/h4-5,9,12,17,19H,3,6-8,10-11H2,1-2H3.
What are the key properties of methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-hydroxypropylamino)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83956778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).