3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one

C16H27N5O2 — CID 51104974

IUPAC3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one
SMILESCc1nn(C)c(N2CCOCC2)c1CNC1CCCCNC1=O
InChIInChI=1S/C16H27N5O2/c1-12-13(11-18-14-5-3-4-6-17-15(14)22)16(20(2)19-12)21-7-9-23-10-8-21/h14,18H,3-11H2,1-2H3,(H,17,22)
InChIKeyXGGSIUACMRBJJK-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.32
Rot. Bonds4

About 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one

3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one (PubChem CID 51104974) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one
PubChem CID51104974
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one
SMILESCc1nn(C)c(N2CCOCC2)c1CNC1CCCCNC1=O
InChIInChI=1S/C16H27N5O2/c1-12-13(11-18-14-5-3-4-6-17-15(14)22)16(20(2)19-12)21-7-9-23-10-8-21/h14,18H,3-11H2,1-2H3,(H,17,22)
InChIKeyXGGSIUACMRBJJK-UHFFFAOYSA-N
XLogP0.32
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one (CID 51104974) is 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one is Cc1nn(C)c(N2CCOCC2)c1CNC1CCCCNC1=O.
What is the InChIKey of 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one?
The InChIKey is XGGSIUACMRBJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-13(11-18-14-5-3-4-6-17-15(14)22)16(20(2)19-12)21-7-9-23-10-8-21/h14,18H,3-11H2,1-2H3,(H,17,22).
What are the key properties of 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one?
3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one has a molecular weight of 321.43 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 51104974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).