4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid

C26H29NO3 — CID 59248920

IUPAC4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30)
InChIKeySGWXNXQSYASWMU-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.03
Rot. Bonds3

About 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid

4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid (PubChem CID 59248920) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
PubChem CID59248920
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30)
InChIKeySGWXNXQSYASWMU-UHFFFAOYSA-N
XLogP5.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid (CID 59248920) is 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid is CC1(C)C(=O)N(C2C3CC4CC2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12.
What is the InChIKey of 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The InChIKey is SGWXNXQSYASWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30).
What are the key properties of 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 59248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).