1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H29N3O3 — CID 142885459

IUPAC1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1-c1noc(C2=CCC=C(CC(C)C)C=C2)n1
InChIInChI=1S/C25H29N3O3/c1-16(2)11-18-5-4-6-20(9-7-18)24-26-23(27-31-24)22-10-8-19(12-17(22)3)13-28-14-21(15-28)25(29)30/h5-10,12,16,21H,4,11,13-15H2,1-3H3,(H,29,30)
InChIKeyVGHBHJHDPWQQDH-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.88
Rot. Bonds7

About 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 142885459) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID142885459
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1-c1noc(C2=CCC=C(CC(C)C)C=C2)n1
InChIInChI=1S/C25H29N3O3/c1-16(2)11-18-5-4-6-20(9-7-18)24-26-23(27-31-24)22-10-8-19(12-17(22)3)13-28-14-21(15-28)25(29)30/h5-10,12,16,21H,4,11,13-15H2,1-3H3,(H,29,30)
InChIKeyVGHBHJHDPWQQDH-UHFFFAOYSA-N
XLogP4.88
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 142885459) is 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(CN2CC(C(=O)O)C2)ccc1-c1noc(C2=CCC=C(CC(C)C)C=C2)n1.
What is the InChIKey of 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VGHBHJHDPWQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)11-18-5-4-6-20(9-7-18)24-26-23(27-31-24)22-10-8-19(12-17(22)3)13-28-14-21(15-28)25(29)30/h5-10,12,16,21H,4,11,13-15H2,1-3H3,(H,29,30).
What are the key properties of 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[5-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 142885459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).