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

IUPAC6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CC(CC1CCCC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C
InChIInChI=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)
InChIKeyIHFVZMCJWVVPHG-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.00
Rot. Bonds5

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 Name6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID158698471
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxocyclopentyl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CC(CC1CCCC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C
InChIInChI=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)
InChIKeyIHFVZMCJWVVPHG-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).