2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid

C23H22N2O6 — CID 54162157

IUPAC2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CCC23CCC(=O)N3c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O6/c26-19-9-11-23(24(19)17-5-1-15(2-6-17)13-21(28)29)12-10-20(27)25(23)18-7-3-16(4-8-18)14-22(30)31/h1-8H,9-14H2,(H,28,29)(H,30,31)
InChIKeyOPEIJLHBBFHFQI-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.59
Rot. Bonds6

About 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid

2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid (PubChem CID 54162157) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
PubChem CID54162157
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CCC23CCC(=O)N3c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O6/c26-19-9-11-23(24(19)17-5-1-15(2-6-17)13-21(28)29)12-10-20(27)25(23)18-7-3-16(4-8-18)14-22(30)31/h1-8H,9-14H2,(H,28,29)(H,30,31)
InChIKeyOPEIJLHBBFHFQI-UHFFFAOYSA-N
XLogP2.59
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid (CID 54162157) is 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)CCC23CCC(=O)N3c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid?
The InChIKey is OPEIJLHBBFHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c26-19-9-11-23(24(19)17-5-1-15(2-6-17)13-21(28)29)12-10-20(27)25(23)18-7-3-16(4-8-18)14-22(30)31/h1-8H,9-14H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid?
2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid is sourced from PubChem (CID 54162157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).