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

C26H35N3O3 — CID 58358754

IUPAC4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCC2)c1=O
InChIInChI=1S/C26H35N3O3/c30-25-24(26(31)32)27-22-12-8-9-13-23(22)29(25)21-16-19-14-15-20(17-21)28(19)18-10-6-4-2-1-3-5-7-11-18/h8-9,12-13,18-21H,1-7,10-11,14-17H2,(H,31,32)/t19-,20+,21?
InChIKeyJWOVDSHVHCKWAK-WCRBZPEASA-N
MW437.58 g/mol
LogP5.16
Rot. Bonds3

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

4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 58358754) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID58358754
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCC2)c1=O
InChIInChI=1S/C26H35N3O3/c30-25-24(26(31)32)27-22-12-8-9-13-23(22)29(25)21-16-19-14-15-20(17-21)28(19)18-10-6-4-2-1-3-5-7-11-18/h8-9,12-13,18-21H,1-7,10-11,14-17H2,(H,31,32)/t19-,20+,21?
InChIKeyJWOVDSHVHCKWAK-WCRBZPEASA-N
XLogP5.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 58358754) is 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-cyclodecyl-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)N3C2CCCCCCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is JWOVDSHVHCKWAK-WCRBZPEASA-N. The full InChI is InChI=1S/C26H35N3O3/c30-25-24(26(31)32)27-22-12-8-9-13-23(22)29(25)21-16-19-14-15-20(17-21)28(19)18-10-6-4-2-1-3-5-7-11-18/h8-9,12-13,18-21H,1-7,10-11,14-17H2,(H,31,32)/t19-,20+,21?.
What are the key properties of 4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 437.58 g/mol, XLogP of 5.16, 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-cyclodecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 58358754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).