N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H34N4O6 — CID 163860399

About N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163860399) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 163860399
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4C(C3C(=O)NC(CC3CCCNC3=O)C(=O)C(C)=O)C4(C)C)cc12
• InChI: InChI=1S/C28H34N4O6/c1-14(33)24(34)19(11-15-7-6-10-29-25(15)35)31-26(36)23-22-17(28(22,2)3)13-32(23)27(37)20-12-16-18(30-20)8-5-9-21(16)38-4/h5,8-9,12,15,17,19,22-23,30H,6-7,10-11,13H2,1-4H3,(H,29,35)(H,31,36)
• InChIKey: STSWYQQLSQGHHL-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163860399) is N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4C(C3C(=O)NC(CC3CCCNC3=O)C(=O)C(C)=O)C4(C)C)cc12.

What is the InChIKey of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is STSWYQQLSQGHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-14(33)24(34)19(11-15-7-6-10-29-25(15)35)31-26(36)23-22-17(28(22,2)3)13-32(23)27(37)20-12-16-18(30-20)8-5-9-21(16)38-4/h5,8-9,12,15,17,19,22-23,30H,6-7,10-11,13H2,1-4H3,(H,29,35)(H,31,36).

What are the key properties of N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).