2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid

C21H27NO3 — CID 2826354

IUPAC2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2
InChIInChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25)
InChIKeyHOSRWXXLRWQPPH-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.35
Rot. Bonds2

About 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid

2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid (PubChem CID 2826354) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
PubChem CID2826354
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2
InChIInChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25)
InChIKeyHOSRWXXLRWQPPH-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid?
The IUPAC name of 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid (CID 2826354) is 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2.
What is the InChIKey of 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid?
The InChIKey is HOSRWXXLRWQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-19-17-12-6-5-11-16(17)18(20(24)25)21(13-7-2-8-14-21)22(19)15-9-3-1-4-10-15/h5-6,11-12,15,18H,1-4,7-10,13-14H2,(H,24,25).
What are the key properties of 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid?
2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid is sourced from PubChem (CID 2826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).