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

C27H28N2O6 — CID 66764762

IUPAC4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12
InChIInChI=1S/C27H28N2O6/c1-33-23-5-3-4-21-22(23)14-18(15-24(21)34-2)16-28-12-10-27(11-13-28)17-29(26(32)35-27)20-8-6-19(7-9-20)25(30)31/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,31)
InChIKeyQQGQLIQAHMGQDJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.55
Rot. Bonds6

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

4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66764762) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66764762
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12
InChIInChI=1S/C27H28N2O6/c1-33-23-5-3-4-21-22(23)14-18(15-24(21)34-2)16-28-12-10-27(11-13-28)17-29(26(32)35-27)20-8-6-19(7-9-20)25(30)31/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,31)
InChIKeyQQGQLIQAHMGQDJ-UHFFFAOYSA-N
XLogP4.55
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66764762) is 4-[8-[(4,8-dimethoxynaphthalen-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-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(OC)cccc12.
What is the InChIKey of 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is QQGQLIQAHMGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-33-23-5-3-4-21-22(23)14-18(15-24(21)34-2)16-28-12-10-27(11-13-28)17-29(26(32)35-27)20-8-6-19(7-9-20)25(30)31/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,31).
What are the key properties of 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4,8-dimethoxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66764762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).