methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate

C18H25N3O4 — CID 71935847

IUPACmethyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CNC2(c3noc(C)n3)CCCCCC2)cc1C
InChIInChI=1S/C18H25N3O4/c1-12-10-14(24-15(12)16(22)23-3)11-19-18(8-6-4-5-7-9-18)17-20-13(2)25-21-17/h10,19H,4-9,11H2,1-3H3
InChIKeyWOGMEYSAXRSUJF-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate

methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate (PubChem CID 71935847) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate
PubChem CID71935847
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CNC2(c3noc(C)n3)CCCCCC2)cc1C
InChIInChI=1S/C18H25N3O4/c1-12-10-14(24-15(12)16(22)23-3)11-19-18(8-6-4-5-7-9-18)17-20-13(2)25-21-17/h10,19H,4-9,11H2,1-3H3
InChIKeyWOGMEYSAXRSUJF-UHFFFAOYSA-N
XLogP3.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate (CID 71935847) is methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate is COC(=O)c1oc(CNC2(c3noc(C)n3)CCCCCC2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate?
The InChIKey is WOGMEYSAXRSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-10-14(24-15(12)16(22)23-3)11-19-18(8-6-4-5-7-9-18)17-20-13(2)25-21-17/h10,19H,4-9,11H2,1-3H3.
What are the key properties of methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate?
methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 71935847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).