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

C27H37N3O3 — CID 46179067

IUPAC4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCC2)c1=O
InChIInChI=1S/C27H37N3O3/c31-26-25(27(32)33)28-23-13-9-10-14-24(23)30(26)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-1-2-4-6-8-12-19/h9-10,13-14,19-22H,1-8,11-12,15-18H2,(H,32,33)/t20-,21+,22?
InChIKeyYQRPDABJJCVAGZ-CBQGHPETSA-N
MW451.61 g/mol
LogP5.55
Rot. Bonds3

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

4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 46179067) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID46179067
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCC2)c1=O
InChIInChI=1S/C27H37N3O3/c31-26-25(27(32)33)28-23-13-9-10-14-24(23)30(26)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-1-2-4-6-8-12-19/h9-10,13-14,19-22H,1-8,11-12,15-18H2,(H,32,33)/t20-,21+,22?
InChIKeyYQRPDABJJCVAGZ-CBQGHPETSA-N
XLogP5.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 46179067) is 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is YQRPDABJJCVAGZ-CBQGHPETSA-N. The full InChI is InChI=1S/C27H37N3O3/c31-26-25(27(32)33)28-23-13-9-10-14-24(23)30(26)22-17-20-15-16-21(18-22)29(20)19-11-7-5-3-1-2-4-6-8-12-19/h9-10,13-14,19-22H,1-8,11-12,15-18H2,(H,32,33)/t20-,21+,22?.
What are the key properties of 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 46179067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).