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

C26H29ClN2O5 — CID 56848027

IUPAC4-[8-[(8-chloro-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)CCOc2c(Cl)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIInChI=1S/C26H29ClN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyFKPAVOKZHWDESG-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.09
Rot. Bonds4

About 4-[8-[(8-chloro-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-[(8-chloro-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 56848027) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 4-[8-[(8-chloro-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-[(8-chloro-4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848027
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name4-[8-[(8-chloro-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)CCOc2c(Cl)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIInChI=1S/C26H29ClN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyFKPAVOKZHWDESG-UHFFFAOYSA-N
XLogP5.09
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-[(8-chloro-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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(8-chloro-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-[(8-chloro-4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848027) is 4-[8-[(8-chloro-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-[(8-chloro-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-[(8-chloro-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)CCOc2c(Cl)cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21.
What is the InChIKey of 4-[8-[(8-chloro-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 FKPAVOKZHWDESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 4-[8-[(8-chloro-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-[(8-chloro-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 484.98 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(8-chloro-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 56848027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).