4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide

C32H46N4O4 — CID 143769542

About 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide

4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide (PubChem CID 143769542) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide
• PubChem CID: 143769542
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide
• SMILES: COC1OC1C(CC(C)C)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
• InChI: InChI=1S/C32H46N4O4/c1-20(2)17-26(29-32(39-3)40-29)34-30(37)28-31(38)36(27-14-10-9-13-25(27)33-28)24-18-22-15-16-23(19-24)35(22)21-11-7-5-4-6-8-12-21/h9-10,13-14,20-24,26,29,32H,4-8,11-12,15-19H2,1-3H3,(H,34,37)/t22-,23+,24?,26?,29?,32?
• InChIKey: CSOBFHOTEGTHSR-MNNYOCPYSA-N
• XLogP: 5.19
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide?

The IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide (CID 143769542) is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide.

What is the SMILES notation for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide?

The canonical SMILES for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide is COC1OC1C(CC(C)C)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.

What is the InChIKey of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide?

The InChIKey is CSOBFHOTEGTHSR-MNNYOCPYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-20(2)17-26(29-32(39-3)40-29)34-30(37)28-31(38)36(27-14-10-9-13-25(27)33-28)24-18-22-15-16-23(19-24)35(22)21-11-7-5-4-6-8-12-21/h9-10,13-14,20-24,26,29,32H,4-8,11-12,15-19H2,1-3H3,(H,34,37)/t22-,23+,24?,26?,29?,32?.

What are the key properties of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide?

4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-3-methylbutyl]-3-oxoquinoxaline-2-carboxamide is sourced from PubChem (CID 143769542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).