3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one

C29H41N5O2 — CID 59450899

IUPAC3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
SMILESCC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1
InChIInChI=1S/C29H41N5O2/c1-21(35)32-17-22-19-33(20-23(22)18-32)28-29(36)34(27-12-8-7-11-26(27)30-28)25-13-15-31(16-14-25)24-9-5-3-2-4-6-10-24/h7-8,11-12,22-25H,2-6,9-10,13-20H2,1H3
InChIKeyVDBBPJPHTFRLSB-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.06
Rot. Bonds3

About 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one

3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one (PubChem CID 59450899) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
PubChem CID59450899
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
SMILESCC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1
InChIInChI=1S/C29H41N5O2/c1-21(35)32-17-22-19-33(20-23(22)18-32)28-29(36)34(27-12-8-7-11-26(27)30-28)25-13-15-31(16-14-25)24-9-5-3-2-4-6-10-24/h7-8,11-12,22-25H,2-6,9-10,13-20H2,1H3
InChIKeyVDBBPJPHTFRLSB-UHFFFAOYSA-N
XLogP4.06
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The IUPAC name of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one (CID 59450899) is 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one.
What is the SMILES notation for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The canonical SMILES for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one is CC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1.
What is the InChIKey of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
The InChIKey is VDBBPJPHTFRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-21(35)32-17-22-19-33(20-23(22)18-32)28-29(36)34(27-12-8-7-11-26(27)30-28)25-13-15-31(16-14-25)24-9-5-3-2-4-6-10-24/h7-8,11-12,22-25H,2-6,9-10,13-20H2,1H3.
What are the key properties of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one?
3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one has a molecular weight of 491.68 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one is sourced from PubChem (CID 59450899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).