4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C26H30N2O5 — CID 56848075

IUPAC4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIInChI=1S/C26H30N2O5/c1-25(2)11-14-32-22-8-3-18(15-21(22)25)16-27-12-9-26(10-13-27)17-28(24(31)33-26)20-6-4-19(5-7-20)23(29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,29,30)
InChIKeyDKWWEMHIIBBYKQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.44
Rot. Bonds4

About 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848075) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848075
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIInChI=1S/C26H30N2O5/c1-25(2)11-14-32-22-8-3-18(15-21(22)25)16-27-12-9-26(10-13-27)17-28(24(31)33-26)20-6-4-19(5-7-20)23(29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,29,30)
InChIKeyDKWWEMHIIBBYKQ-UHFFFAOYSA-N
XLogP4.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid
CID 56929502
4-[8-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847878
(2R)-2-[[3-[[[4-(8-azabicyclo[3.2.1]octan-8-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 102313442
(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
CID 118708440
4-[8-[(2,2-Dimethyl-3,4-dihydrochromen-8-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68093096
4-[2-Oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848028
4-[8-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid
CID 56848072
4-[8-[[2-(2,4-Difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848120
4-[8-[[2-(3,4-Difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848122
4-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848172
4-[2-Oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848174
4-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
CID 56848176

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848075) is 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21.
What is the InChIKey of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is DKWWEMHIIBBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-25(2)11-14-32-22-8-3-18(15-21(22)25)16-27-12-9-26(10-13-27)17-28(24(31)33-26)20-6-4-19(5-7-20)23(29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).