methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate

C18H20N2O4 — CID 42957758

IUPACmethyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2Cc3ccccc3CC2C(N)=O)cc1C
InChIInChI=1S/C18H20N2O4/c1-11-7-14(24-16(11)18(22)23-2)10-20-9-13-6-4-3-5-12(13)8-15(20)17(19)21/h3-7,15H,8-10H2,1-2H3,(H2,19,21)
InChIKeyURULGMWKVKDLQO-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.79
Rot. Bonds4

About methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate

methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate (PubChem CID 42957758) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
PubChem CID42957758
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2Cc3ccccc3CC2C(N)=O)cc1C
InChIInChI=1S/C18H20N2O4/c1-11-7-14(24-16(11)18(22)23-2)10-20-9-13-6-4-3-5-12(13)8-15(20)17(19)21/h3-7,15H,8-10H2,1-2H3,(H2,19,21)
InChIKeyURULGMWKVKDLQO-UHFFFAOYSA-N
XLogP1.79
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate with MolForge

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24581914
methyl 5-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 71942284
methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62014550
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062121
methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758292
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51540000
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936092
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55934489
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45355945

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate (CID 42957758) is methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN2Cc3ccccc3CC2C(N)=O)cc1C.
What is the InChIKey of methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate?
The InChIKey is URULGMWKVKDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-14(24-16(11)18(22)23-2)10-20-9-13-6-4-3-5-12(13)8-15(20)17(19)21/h3-7,15H,8-10H2,1-2H3,(H2,19,21).
What are the key properties of methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate?
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 42957758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).