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

C22H29N3O3 — CID 59451230

IUPAC4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC(C)CC(C)N1[C@@H]2CC[C@H]1CC(n1c(=O)c(C(=O)O)nc3ccccc31)C2
InChIInChI=1S/C22H29N3O3/c1-13(2)10-14(3)24-15-8-9-16(24)12-17(11-15)25-19-7-5-4-6-18(19)23-20(21(25)26)22(27)28/h4-7,13-17H,8-12H2,1-3H3,(H,27,28)/t14?,15-,16+,17?
InChIKeyQLXROTDKDWWUHN-HPZPOOBXSA-N
MW383.49 g/mol
LogP3.70
Rot. Bonds5

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

4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59451230) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59451230
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC(C)CC(C)N1[C@@H]2CC[C@H]1CC(n1c(=O)c(C(=O)O)nc3ccccc31)C2
InChIInChI=1S/C22H29N3O3/c1-13(2)10-14(3)24-15-8-9-16(24)12-17(11-15)25-19-7-5-4-6-18(19)23-20(21(25)26)22(27)28/h4-7,13-17H,8-12H2,1-3H3,(H,27,28)/t14?,15-,16+,17?
InChIKeyQLXROTDKDWWUHN-HPZPOOBXSA-N
XLogP3.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.70
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-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59451230) is 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is CC(C)CC(C)N1[C@@H]2CC[C@H]1CC(n1c(=O)c(C(=O)O)nc3ccccc31)C2.
What is the InChIKey of 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is QLXROTDKDWWUHN-HPZPOOBXSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-13(2)10-14(3)24-15-8-9-16(24)12-17(11-15)25-19-7-5-4-6-18(19)23-20(21(25)26)22(27)28/h4-7,13-17H,8-12H2,1-3H3,(H,27,28)/t14?,15-,16+,17?.
What are the key properties of 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-(4-methylpentan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59451230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).