2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid

C17H26N4O3 — CID 167775956

IUPAC2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)N1CCN(C(=O)c2cnc3n2CCCCC3)CC1
InChIInChI=1S/C17H26N4O3/c1-17(2,16(23)24)20-10-8-19(9-11-20)15(22)13-12-18-14-6-4-3-5-7-21(13)14/h12H,3-11H2,1-2H3,(H,23,24)
InChIKeyBGUHBZHFPIWTOI-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.23
Rot. Bonds3

About 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid

2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 167775956) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID167775956
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)N1CCN(C(=O)c2cnc3n2CCCCC3)CC1
InChIInChI=1S/C17H26N4O3/c1-17(2,16(23)24)20-10-8-19(9-11-20)15(22)13-12-18-14-6-4-3-5-7-21(13)14/h12H,3-11H2,1-2H3,(H,23,24)
InChIKeyBGUHBZHFPIWTOI-UHFFFAOYSA-N
XLogP1.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 152147810
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid (CID 167775956) is 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid is CC(C)(C(=O)O)N1CCN(C(=O)c2cnc3n2CCCCC3)CC1.
What is the InChIKey of 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is BGUHBZHFPIWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,16(23)24)20-10-8-19(9-11-20)15(22)13-12-18-14-6-4-3-5-7-21(13)14/h12H,3-11H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid?
2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 167775956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).