6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H30N2O3 — CID 158698471

About 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 158698471) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 158698471
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CC(CC1CCCC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C
• InChI: InChI=1S/C21H30N2O3/c1-6-14(10-13-8-7-9-16(13)24)22-19(25)18-17-15(21(17,4)5)11-23(18)20(26)12(2)3/h1,12-15,17-18H,7-11H2,2-5H3,(H,22,25)
• InChIKey: IHFVZMCJWVVPHG-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 158698471) is 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CC(CC1CCCC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C.

What is the InChIKey of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IHFVZMCJWVVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-6-14(10-13-8-7-9-16(13)24)22-19(25)18-17-15(21(17,4)5)11-23(18)20(26)12(2)3/h1,12-15,17-18H,7-11H2,2-5H3,(H,22,25).

What are the key properties of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 158698471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).