pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate

C15H21N3O — CID 156731727

IUPACpyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate
SMILESC/N=C(/OC1CCNC1)N1CCc2ccccc2C1
InChIInChI=1S/C15H21N3O/c1-16-15(19-14-6-8-17-10-14)18-9-7-12-4-2-3-5-13(12)11-18/h2-5,14,17H,6-11H2,1H3/b16-15+
InChIKeyZIWDVXRTMRRUMG-FOCLMDBBSA-N
MW259.35 g/mol
LogP1.41
Rot. Bonds1

About pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate

pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate (PubChem CID 156731727) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate.

Molecular Properties

Compound Namepyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate
PubChem CID156731727
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Namepyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate
SMILESC/N=C(/OC1CCNC1)N1CCc2ccccc2C1
InChIInChI=1S/C15H21N3O/c1-16-15(19-14-6-8-17-10-14)18-9-7-12-4-2-3-5-13(12)11-18/h2-5,14,17H,6-11H2,1H3/b16-15+
InChIKeyZIWDVXRTMRRUMG-FOCLMDBBSA-N
XLogP1.41
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156502217
pyrrolidin-3-yl 3,4-dihydro-2H-quinoline-1-carboxylate
CID 142775986
1-methyl-7-pyrrolidin-3-yloxy-2,3-dihydroindole
CID 84683935
2-methyl-6-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline
CID 84695976
1,3-dihydroisoindol-2-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119777889
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 65419388
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947702
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate?
The IUPAC name of pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate (CID 156731727) is pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate.
What is the SMILES notation for pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate?
The canonical SMILES for pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate is C/N=C(/OC1CCNC1)N1CCc2ccccc2C1.
What is the InChIKey of pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate?
The InChIKey is ZIWDVXRTMRRUMG-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H21N3O/c1-16-15(19-14-6-8-17-10-14)18-9-7-12-4-2-3-5-13(12)11-18/h2-5,14,17H,6-11H2,1H3/b16-15+.
What are the key properties of pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate?
pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate has a molecular weight of 259.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate is sourced from PubChem (CID 156731727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).