2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one

C19H32N4O3 — CID 164631865

IUPAC2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
SMILESCC[C@H](C)C(=O)N1CCC2(CCc3nn(CCOC)c(=O)n3CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-4-15(2)17(24)21-10-7-19(8-11-21)6-5-16-20-23(13-14-26-3)18(25)22(16)12-9-19/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyDMKMNGOUPUCJCR-HNNXBMFYSA-N
MW364.49 g/mol
LogP1.68
Rot. Bonds5

About 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one

2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one (PubChem CID 164631865) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
PubChem CID164631865
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
SMILESCC[C@H](C)C(=O)N1CCC2(CCc3nn(CCOC)c(=O)n3CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-4-15(2)17(24)21-10-7-19(8-11-21)6-5-16-20-23(13-14-26-3)18(25)22(16)12-9-19/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyDMKMNGOUPUCJCR-HNNXBMFYSA-N
XLogP1.68
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The IUPAC name of 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one (CID 164631865) is 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one is CC[C@H](C)C(=O)N1CCC2(CCc3nn(CCOC)c(=O)n3CC2)CC1.
What is the InChIKey of 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The InChIKey is DMKMNGOUPUCJCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-15(2)17(24)21-10-7-19(8-11-21)6-5-16-20-23(13-14-26-3)18(25)22(16)12-9-19/h15H,4-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one has a molecular weight of 364.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one is sourced from PubChem (CID 164631865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).