1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone

C16H28N3O3- — CID 163125592

IUPAC1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CN2CCCCC2N1CC(=O)C1CCCC(N([O-])O)C1
InChIInChI=1S/C16H28N3O3/c1-12-10-17-8-3-2-7-16(17)18(12)11-15(20)13-5-4-6-14(9-13)19(21)22/h12-14,16,21H,2-11H2,1H3/q-1
InChIKeyQCVARRIOIBJSNT-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone

1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone (PubChem CID 163125592) has the molecular formula C16H28N3O3- and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
PubChem CID163125592
Molecular FormulaC16H28N3O3-
Molecular Weight310.42 g/mol
Exact Mass310.21
IUPAC Name1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
SMILESCC1CN2CCCCC2N1CC(=O)C1CCCC(N([O-])O)C1
InChIInChI=1S/C16H28N3O3/c1-12-10-17-8-3-2-7-16(17)18(12)11-15(20)13-5-4-6-14(9-13)19(21)22/h12-14,16,21H,2-11H2,1H3/q-1
InChIKeyQCVARRIOIBJSNT-UHFFFAOYSA-N
XLogP1.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The IUPAC name of 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone (CID 163125592) is 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The canonical SMILES for 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is CC1CN2CCCCC2N1CC(=O)C1CCCC(N([O-])O)C1.
What is the InChIKey of 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
The InChIKey is QCVARRIOIBJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O3/c1-12-10-17-8-3-2-7-16(17)18(12)11-15(20)13-5-4-6-14(9-13)19(21)22/h12-14,16,21H,2-11H2,1H3/q-1.
What are the key properties of 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone?
1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone has a molecular weight of 310.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[hydroxy(oxido)amino]cyclohexyl]-2-(2-methyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone is sourced from PubChem (CID 163125592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).