methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C18H27N3O4 — CID 3345183

IUPACmethyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C3CCCN3C)CC2)o1
InChIInChI=1S/C18H27N3O4/c1-19-8-3-5-15(19)17(22)21-10-4-9-20(11-12-21)13-14-6-7-16(25-14)18(23)24-2/h6-7,15H,3-5,8-13H2,1-2H3
InChIKeyRHCYLNIKQINUPY-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.19
Rot. Bonds4

About methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3345183) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3345183
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C3CCCN3C)CC2)o1
InChIInChI=1S/C18H27N3O4/c1-19-8-3-5-15(19)17(22)21-10-4-9-20(11-12-21)13-14-6-7-16(25-14)18(23)24-2/h6-7,15H,3-5,8-13H2,1-2H3
InChIKeyRHCYLNIKQINUPY-UHFFFAOYSA-N
XLogP1.19
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3345183) is methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=O)C3CCCN3C)CC2)o1.
What is the InChIKey of methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is RHCYLNIKQINUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-19-8-3-5-15(19)17(22)21-10-4-9-20(11-12-21)13-14-6-7-16(25-14)18(23)24-2/h6-7,15H,3-5,8-13H2,1-2H3.
What are the key properties of methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3345183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).