4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid

C28H37N5O4 — CID 90683566

IUPAC4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1=O
InChIInChI=1S/C28H37N5O4/c34-25-18-30(14-15-31(25)28(36)37)26-27(35)33(24-11-7-6-10-23(24)29-26)22-16-20-12-13-21(17-22)32(20)19-8-4-2-1-3-5-9-19/h6-7,10-11,19-22H,1-5,8-9,12-18H2,(H,36,37)/t20-,21+,22?
InChIKeyHDQMFBGJRKDZBS-CBQGHPETSA-N
MW507.64 g/mol
LogP4.00
Rot. Bonds3

About 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid

4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid (PubChem CID 90683566) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid
PubChem CID90683566
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1=O
InChIInChI=1S/C28H37N5O4/c34-25-18-30(14-15-31(25)28(36)37)26-27(35)33(24-11-7-6-10-23(24)29-26)22-16-20-12-13-21(17-22)32(20)19-8-4-2-1-3-5-9-19/h6-7,10-11,19-22H,1-5,8-9,12-18H2,(H,36,37)/t20-,21+,22?
InChIKeyHDQMFBGJRKDZBS-CBQGHPETSA-N
XLogP4.00
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid (CID 90683566) is 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1=O.
What is the InChIKey of 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid?
The InChIKey is HDQMFBGJRKDZBS-CBQGHPETSA-N. The full InChI is InChI=1S/C28H37N5O4/c34-25-18-30(14-15-31(25)28(36)37)26-27(35)33(24-11-7-6-10-23(24)29-26)22-16-20-12-13-21(17-22)32(20)19-8-4-2-1-3-5-9-19/h6-7,10-11,19-22H,1-5,8-9,12-18H2,(H,36,37)/t20-,21+,22?.
What are the key properties of 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid?
4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid has a molecular weight of 507.64 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 90683566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).