1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid

C30H36N2O4 — CID 59138094

IUPAC1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC3(C(=O)O)CCC3)c2)cc1
InChIInChI=1S/C30H36N2O4/c1-2-3-11-26-31-29(16-5-4-6-17-29)27(33)32(26)21-22-12-14-23(15-13-22)24-9-7-10-25(20-24)36-30(28(34)35)18-8-19-30/h7,9-10,12-15,20H,2-6,8,11,16-19,21H2,1H3,(H,34,35)
InChIKeyPAXUGIVLXKWQCN-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.37
Rot. Bonds9

About 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid

1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid (PubChem CID 59138094) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid
PubChem CID59138094
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC3(C(=O)O)CCC3)c2)cc1
InChIInChI=1S/C30H36N2O4/c1-2-3-11-26-31-29(16-5-4-6-17-29)27(33)32(26)21-22-12-14-23(15-13-22)24-9-7-10-25(20-24)36-30(28(34)35)18-8-19-30/h7,9-10,12-15,20H,2-6,8,11,16-19,21H2,1H3,(H,34,35)
InChIKeyPAXUGIVLXKWQCN-UHFFFAOYSA-N
XLogP6.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid (CID 59138094) is 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC3(C(=O)O)CCC3)c2)cc1.
What is the InChIKey of 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is PAXUGIVLXKWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-2-3-11-26-31-29(16-5-4-6-17-29)27(33)32(26)21-22-12-14-23(15-13-22)24-9-7-10-25(20-24)36-30(28(34)35)18-8-19-30/h7,9-10,12-15,20H,2-6,8,11,16-19,21H2,1H3,(H,34,35).
What are the key properties of 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid?
1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 59138094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).