2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid

C29H39N5O4 — CID 59450898

About 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid

2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid (PubChem CID 59450898) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid
• PubChem CID: 59450898
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid
• SMILES: O=C(O)C(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1
• InChI: InChI=1S/C29H39N5O4/c35-27-26(32-16-20-18-33(19-21(20)17-32)28(36)29(37)38)30-24-10-6-7-11-25(24)34(27)23-12-14-31(15-13-23)22-8-4-2-1-3-5-9-22/h6-7,10-11,20-23H,1-5,8-9,12-19H2,(H,37,38)
• InChIKey: FIBLLLAUGKSSSB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid?

The IUPAC name of 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid (CID 59450898) is 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1.

What is the InChIKey of 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid?

The InChIKey is FIBLLLAUGKSSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c35-27-26(32-16-20-18-33(19-21(20)17-32)28(36)29(37)38)30-24-10-6-7-11-25(24)34(27)23-12-14-31(15-13-23)22-8-4-2-1-3-5-9-22/h6-7,10-11,20-23H,1-5,8-9,12-19H2,(H,37,38).

What are the key properties of 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid?

2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid has a molecular weight of 521.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 59450898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).