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

C32H39N3O3 — CID 159319882

IUPAC(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)c1ccccc1
InChIInChI=1S/C32H39N3O3/c36-31-29(21-27(32(37)38)22-11-5-4-6-12-22)33-28-15-9-10-16-30(28)35(31)26-19-24-17-18-25(20-26)34(24)23-13-7-2-1-3-8-14-23/h4-6,9-12,15-16,23-27H,1-3,7-8,13-14,17-21H2,(H,37,38)/t24-,25+,26?,27-/m0/s1
InChIKeyZGYVAMGBXGEYQA-UEEAVMEZSA-N
MW513.68 g/mol
LogP6.09
Rot. Bonds6

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

(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid (PubChem CID 159319882) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid
PubChem CID159319882
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)c1ccccc1
InChIInChI=1S/C32H39N3O3/c36-31-29(21-27(32(37)38)22-11-5-4-6-12-22)33-28-15-9-10-16-30(28)35(31)26-19-24-17-18-25(20-26)34(24)23-13-7-2-1-3-8-14-23/h4-6,9-12,15-16,23-27H,1-3,7-8,13-14,17-21H2,(H,37,38)/t24-,25+,26?,27-/m0/s1
InChIKeyZGYVAMGBXGEYQA-UEEAVMEZSA-N
XLogP6.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid?
The IUPAC name of (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid (CID 159319882) is (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid is O=C(O)[C@@H](Cc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)c1ccccc1.
What is the InChIKey of (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid?
The InChIKey is ZGYVAMGBXGEYQA-UEEAVMEZSA-N. The full InChI is InChI=1S/C32H39N3O3/c36-31-29(21-27(32(37)38)22-11-5-4-6-12-22)33-28-15-9-10-16-30(28)35(31)26-19-24-17-18-25(20-26)34(24)23-13-7-2-1-3-8-14-23/h4-6,9-12,15-16,23-27H,1-3,7-8,13-14,17-21H2,(H,37,38)/t24-,25+,26?,27-/m0/s1.
What are the key properties of (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid?
(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid has a molecular weight of 513.68 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 159319882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).