2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide

C15H27N3O2 — CID 76924781

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide
SMILESCCCC(C(=O)N1CCC2CCCCC2C1)C(N)=NO
InChIInChI=1S/C15H27N3O2/c1-2-5-13(14(16)17-20)15(19)18-9-8-11-6-3-4-7-12(11)10-18/h11-13,20H,2-10H2,1H3,(H2,16,17)
InChIKeyOEXSFSHHDIWWDH-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.19
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide (PubChem CID 76924781) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide
PubChem CID76924781
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide
SMILESCCCC(C(=O)N1CCC2CCCCC2C1)C(N)=NO
InChIInChI=1S/C15H27N3O2/c1-2-5-13(14(16)17-20)15(19)18-9-8-11-6-3-4-7-12(11)10-18/h11-13,20H,2-10H2,1H3,(H2,16,17)
InChIKeyOEXSFSHHDIWWDH-UHFFFAOYSA-N
XLogP2.19
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pentanimidamide
CID 113356030
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387
2-(3,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 79181074
2-(4-ethoxypiperidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 76925085
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292678
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
N'-hydroxy-2-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pentanimidamide
CID 112748780
N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926462
2-(2,4-dimethylpiperidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 76939929
N-cycloheptyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926807
N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
CID 77002393
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide
CID 76986616

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide (CID 76924781) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide is CCCC(C(=O)N1CCC2CCCCC2C1)C(N)=NO.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide?
The InChIKey is OEXSFSHHDIWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-2-5-13(14(16)17-20)15(19)18-9-8-11-6-3-4-7-12(11)10-18/h11-13,20H,2-10H2,1H3,(H2,16,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide has a molecular weight of 281.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide is sourced from PubChem (CID 76924781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).