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

C28H39N3O3 — CID 46179068

IUPAC4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C28H39N3O3/c32-27-26(28(33)34)29-24-14-10-11-15-25(24)31(27)23-18-21-16-17-22(19-23)30(21)20-12-8-6-4-2-1-3-5-7-9-13-20/h10-11,14-15,20-23H,1-9,12-13,16-19H2,(H,33,34)/t21-,22+,23?
InChIKeyDNQQJKRDKSYDKP-AIZNXBIQSA-N
MW465.64 g/mol
LogP5.94
Rot. Bonds3

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

4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 46179068) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID46179068
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C28H39N3O3/c32-27-26(28(33)34)29-24-14-10-11-15-25(24)31(27)23-18-21-16-17-22(19-23)30(21)20-12-8-6-4-2-1-3-5-7-9-13-20/h10-11,14-15,20-23H,1-9,12-13,16-19H2,(H,33,34)/t21-,22+,23?
InChIKeyDNQQJKRDKSYDKP-AIZNXBIQSA-N
XLogP5.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.94
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-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 46179068) is 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-cyclododecyl-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)N3C2CCCCCCCCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is DNQQJKRDKSYDKP-AIZNXBIQSA-N. The full InChI is InChI=1S/C28H39N3O3/c32-27-26(28(33)34)29-24-14-10-11-15-25(24)31(27)23-18-21-16-17-22(19-23)30(21)20-12-8-6-4-2-1-3-5-7-9-13-20/h10-11,14-15,20-23H,1-9,12-13,16-19H2,(H,33,34)/t21-,22+,23?.
What are the key properties of 4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 465.64 g/mol, XLogP of 5.94, 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-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 46179068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).