8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid

C25H28N2O6 — CID 171529657

IUPAC8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid
SMILESO=C1CCC(NCc2c(C(=O)O)ccc3c2OCC(CCOCc2ccccc2)C3)C(=O)N1
InChIInChI=1S/C25H28N2O6/c28-22-9-8-21(24(29)27-22)26-13-20-19(25(30)31)7-6-18-12-17(15-33-23(18)20)10-11-32-14-16-4-2-1-3-5-16/h1-7,17,21,26H,8-15H2,(H,30,31)(H,27,28,29)
InChIKeyFTOJVRSSUHECCW-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.44
Rot. Bonds9

About 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid

8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid (PubChem CID 171529657) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid.

Molecular Properties

Compound Name8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid
PubChem CID171529657
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid
SMILESO=C1CCC(NCc2c(C(=O)O)ccc3c2OCC(CCOCc2ccccc2)C3)C(=O)N1
InChIInChI=1S/C25H28N2O6/c28-22-9-8-21(24(29)27-22)26-13-20-19(25(30)31)7-6-18-12-17(15-33-23(18)20)10-11-32-14-16-4-2-1-3-5-16/h1-7,17,21,26H,8-15H2,(H,30,31)(H,27,28,29)
InChIKeyFTOJVRSSUHECCW-UHFFFAOYSA-N
XLogP2.44
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid?
The IUPAC name of 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid (CID 171529657) is 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid.
What is the SMILES notation for 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid?
The canonical SMILES for 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid is O=C1CCC(NCc2c(C(=O)O)ccc3c2OCC(CCOCc2ccccc2)C3)C(=O)N1.
What is the InChIKey of 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid?
The InChIKey is FTOJVRSSUHECCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c28-22-9-8-21(24(29)27-22)26-13-20-19(25(30)31)7-6-18-12-17(15-33-23(18)20)10-11-32-14-16-4-2-1-3-5-16/h1-7,17,21,26H,8-15H2,(H,30,31)(H,27,28,29).
What are the key properties of 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid?
8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid is sourced from PubChem (CID 171529657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).