2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide

C17H25N3O3 — CID 119813812

IUPAC2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H25N3O3/c1-3-9(2)14(18)15(21)19-6-7-20-16(22)12-10-4-5-11(8-10)13(12)17(20)23/h4-5,9-14H,3,6-8,18H2,1-2H3,(H,19,21)
InChIKeyCRTPRCVHVLJFDT-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.28
Rot. Bonds6

About 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide

2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide (PubChem CID 119813812) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide
PubChem CID119813812
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H25N3O3/c1-3-9(2)14(18)15(21)19-6-7-20-16(22)12-10-4-5-11(8-10)13(12)17(20)23/h4-5,9-14H,3,6-8,18H2,1-2H3,(H,19,21)
InChIKeyCRTPRCVHVLJFDT-UHFFFAOYSA-N
XLogP0.28
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119813795
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119340859
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
CID 119340853
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
2-[[(butan-2-ylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045256
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
2-amino-3-methyl-N-(2-piperidin-1-ylethyl)pentanamide
CID 54967720
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide (CID 119813812) is 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide is CCC(C)C(N)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide?
The InChIKey is CRTPRCVHVLJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-9(2)14(18)15(21)19-6-7-20-16(22)12-10-4-5-11(8-10)13(12)17(20)23/h4-5,9-14H,3,6-8,18H2,1-2H3,(H,19,21).
What are the key properties of 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide?
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide has a molecular weight of 319.41 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 119813812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).