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

C28H30N2O6 — CID 66764855

IUPAC4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12
InChIInChI=1S/C28H30N2O6/c1-3-35-25-16-19(15-23-22(25)5-4-6-24(23)34-2)17-29-13-11-28(12-14-29)18-30(27(33)36-28)21-9-7-20(8-10-21)26(31)32/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,31,32)
InChIKeyCOTACTHJGXBQTH-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.94
Rot. Bonds7

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

4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66764855) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66764855
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12
InChIInChI=1S/C28H30N2O6/c1-3-35-25-16-19(15-23-22(25)5-4-6-24(23)34-2)17-29-13-11-28(12-14-29)18-30(27(33)36-28)21-9-7-20(8-10-21)26(31)32/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,31,32)
InChIKeyCOTACTHJGXBQTH-UHFFFAOYSA-N
XLogP4.94
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66764855) is 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-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-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12.
What is the InChIKey of 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is COTACTHJGXBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-35-25-16-19(15-23-22(25)5-4-6-24(23)34-2)17-29-13-11-28(12-14-29)18-30(27(33)36-28)21-9-7-20(8-10-21)26(31)32/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-ethoxy-8-methoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66764855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).