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

C28H35N3O3 — CID 59450924

IUPAC4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(N1[C@@H]4CC[C@H]1CC(n1c(=O)c(C(=O)O)nc5ccccc51)C4)(C3)C2
InChIInChI=1S/C28H35N3O3/c1-26-11-17-12-27(2,14-26)16-28(13-17,15-26)31-18-7-8-19(31)10-20(9-18)30-22-6-4-3-5-21(22)29-23(24(30)32)25(33)34/h3-6,17-20H,7-16H2,1-2H3,(H,33,34)/t17?,18-,19+,20?,26?,27?,28?
InChIKeyDUDXAOUGIMVJPT-REOFGYINSA-N
MW461.61 g/mol
LogP5.01
Rot. Bonds3

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

4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450924) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450924
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(N1[C@@H]4CC[C@H]1CC(n1c(=O)c(C(=O)O)nc5ccccc51)C4)(C3)C2
InChIInChI=1S/C28H35N3O3/c1-26-11-17-12-27(2,14-26)16-28(13-17,15-26)31-18-7-8-19(31)10-20(9-18)30-22-6-4-3-5-21(22)29-23(24(30)32)25(33)34/h3-6,17-20H,7-16H2,1-2H3,(H,33,34)/t17?,18-,19+,20?,26?,27?,28?
InChIKeyDUDXAOUGIMVJPT-REOFGYINSA-N
XLogP5.01
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.01
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-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450924) is 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is CC12CC3CC(C)(C1)CC(N1[C@@H]4CC[C@H]1CC(n1c(=O)c(C(=O)O)nc5ccccc51)C4)(C3)C2.
What is the InChIKey of 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is DUDXAOUGIMVJPT-REOFGYINSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-26-11-17-12-27(2,14-26)16-28(13-17,15-26)31-18-7-8-19(31)10-20(9-18)30-22-6-4-3-5-21(22)29-23(24(30)32)25(33)34/h3-6,17-20H,7-16H2,1-2H3,(H,33,34)/t17?,18-,19+,20?,26?,27?,28?.
What are the key properties of 4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 5.01, 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-(3,5-dimethyl-1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).