N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H36N2O4 — CID 21017125

About N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 21017125) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 21017125
• Molecular Formula: C23H36N2O4
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.27
• IUPAC Name: N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C23H36N2O4/c1-12(22(3,4)5)21(29)25-11-15-17(23(15,6)7)18(25)20(28)24-16(10-14-8-9-14)19(27)13(2)26/h12,14-18H,8-11H2,1-7H3,(H,24,28)
• InChIKey: NDNPKYDRCLBGKZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 21017125) is N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(C)C(C)(C)C)C2(C)C.

What is the InChIKey of N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NDNPKYDRCLBGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-12(22(3,4)5)21(29)25-11-15-17(23(15,6)7)18(25)20(28)24-16(10-14-8-9-14)19(27)13(2)26/h12,14-18H,8-11H2,1-7H3,(H,24,28).

What are the key properties of N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 404.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 21017125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).