2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid

C23H28N4O6 — CID 166831880

IUPAC2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid
SMILESCN(C(=O)c1ccc(N2CC3(CCN(CC(=O)O)CC3)C2)cc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H28N4O6/c1-25(18-4-5-19(29)24-21(18)32)22(33)17-3-2-16(10-15(17)12-28)27-13-23(14-27)6-8-26(9-7-23)11-20(30)31/h2-3,10,12,18H,4-9,11,13-14H2,1H3,(H,30,31)(H,24,29,32)
InChIKeyCXTBQLXAWFFYHU-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.36
Rot. Bonds6

About 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid

2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid (PubChem CID 166831880) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid
PubChem CID166831880
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid
SMILESCN(C(=O)c1ccc(N2CC3(CCN(CC(=O)O)CC3)C2)cc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H28N4O6/c1-25(18-4-5-19(29)24-21(18)32)22(33)17-3-2-16(10-15(17)12-28)27-13-23(14-27)6-8-26(9-7-23)11-20(30)31/h2-3,10,12,18H,4-9,11,13-14H2,1H3,(H,30,31)(H,24,29,32)
InChIKeyCXTBQLXAWFFYHU-UHFFFAOYSA-N
XLogP0.36
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid (CID 166831880) is 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid is CN(C(=O)c1ccc(N2CC3(CCN(CC(=O)O)CC3)C2)cc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid?
The InChIKey is CXTBQLXAWFFYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-25(18-4-5-19(29)24-21(18)32)22(33)17-3-2-16(10-15(17)12-28)27-13-23(14-27)6-8-26(9-7-23)11-20(30)31/h2-3,10,12,18H,4-9,11,13-14H2,1H3,(H,30,31)(H,24,29,32).
What are the key properties of 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid?
2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]acetic acid is sourced from PubChem (CID 166831880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).