methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H18N2O4 — CID 71794172

IUPACmethyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2C1C(=O)NCc1ccco1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)19-9-8-12-5-2-3-7-14(12)15(19)16(20)18-11-13-6-4-10-23-13/h2-7,10,15H,8-9,11H2,1H3,(H,18,20)
InChIKeyBHWXLSVYXZTFRC-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.26
Rot. Bonds3

About methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794172) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794172
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2C1C(=O)NCc1ccco1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)19-9-8-12-5-2-3-7-14(12)15(19)16(20)18-11-13-6-4-10-23-13/h2-7,10,15H,8-9,11H2,1H3,(H,18,20)
InChIKeyBHWXLSVYXZTFRC-UHFFFAOYSA-N
XLogP2.26
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985726
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
methyl 1-[(2-oxothiolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794185
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
1-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-ylmethyl)urea
CID 47127905
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548

Frequently Asked Questions

What is the IUPAC name of methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794172) is methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2C1C(=O)NCc1ccco1.
What is the InChIKey of methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BHWXLSVYXZTFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-17(21)19-9-8-12-5-2-3-7-14(12)15(19)16(20)18-11-13-6-4-10-23-13/h2-7,10,15H,8-9,11H2,1H3,(H,18,20).
What are the key properties of methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).