(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid

C26H36N4O4 — CID 146238966

IUPAC(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)Nc1nc2ccccc2n(C2CC3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C26H36N4O4/c31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34)/t18-,19?,20?,22-/m0/s1
InChIKeyUWTSOPBZAAXFLK-OBMFMMATSA-N
MW468.60 g/mol
LogP3.53
Rot. Bonds6

About (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid

(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid (PubChem CID 146238966) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid
PubChem CID146238966
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)Nc1nc2ccccc2n(C2CC3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C26H36N4O4/c31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34)/t18-,19?,20?,22-/m0/s1
InChIKeyUWTSOPBZAAXFLK-OBMFMMATSA-N
XLogP3.53
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid (CID 146238966) is (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)Nc1nc2ccccc2n(C2CC3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid?
The InChIKey is UWTSOPBZAAXFLK-OBMFMMATSA-N. The full InChI is InChI=1S/C26H36N4O4/c31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34)/t18-,19?,20?,22-/m0/s1.
What are the key properties of (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid has a molecular weight of 468.60 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146238966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).