3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C20H31N3O4 — CID 123573293

About 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 123573293) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 123573293
• Molecular Formula: C20H31N3O4
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.23
• IUPAC Name: 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCCC(NC(=O)C1C2C(CN1C(C)=O)C2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N3O4/c1-5-6-7-14(17(25)19(27)21-12-8-9-12)22-18(26)16-15-13(20(15,3)4)10-23(16)11(2)24/h12-16H,5-10H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: DJMQVKPYMBIVAW-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 123573293) is 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCCC(NC(=O)C1C2C(CN1C(C)=O)C2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DJMQVKPYMBIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-6-7-14(17(25)19(27)21-12-8-9-12)22-18(26)16-15-13(20(15,3)4)10-23(16)11(2)24/h12-16H,5-10H2,1-4H3,(H,21,27)(H,22,26).

What are the key properties of 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 123573293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).