methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H18N4O4 — CID 71794193

IUPACmethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2C1C(=O)NCc1nc(C)no1
InChIInChI=1S/C16H18N4O4/c1-10-18-13(24-19-10)9-17-15(21)14-12-6-4-3-5-11(12)7-8-20(14)16(22)23-2/h3-6,14H,7-9H2,1-2H3,(H,17,21)
InChIKeyGJDRAJZXVLNAGO-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794193) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794193
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2C1C(=O)NCc1nc(C)no1
InChIInChI=1S/C16H18N4O4/c1-10-18-13(24-19-10)9-17-15(21)14-12-6-4-3-5-11(12)7-8-20(14)16(22)23-2/h3-6,14H,7-9H2,1-2H3,(H,17,21)
InChIKeyGJDRAJZXVLNAGO-UHFFFAOYSA-N
XLogP1.36
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794193) is methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2C1C(=O)NCc1nc(C)no1.
What is the InChIKey of methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GJDRAJZXVLNAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10-18-13(24-19-10)9-17-15(21)14-12-6-4-3-5-11(12)7-8-20(14)16(22)23-2/h3-6,14H,7-9H2,1-2H3,(H,17,21).
What are the key properties of methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).