2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid

C18H22BrN3O5 — CID 162726394

IUPAC2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2Br)CC1
InChIInChI=1S/C18H22BrN3O5/c19-12-9-11(20-13-2-4-15(23)21-17(13)26)1-3-14(12)22-7-5-18(27,6-8-22)10-16(24)25/h1,3,9,13,20,27H,2,4-8,10H2,(H,24,25)(H,21,23,26)
InChIKeyHREPBSATHWXFIJ-UHFFFAOYSA-N
MW440.29 g/mol
LogP1.47
Rot. Bonds5

About 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid

2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 162726394) has the molecular formula C18H22BrN3O5 and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID162726394
Molecular FormulaC18H22BrN3O5
Molecular Weight440.29 g/mol
Exact Mass439.07
IUPAC Name2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2Br)CC1
InChIInChI=1S/C18H22BrN3O5/c19-12-9-11(20-13-2-4-15(23)21-17(13)26)1-3-14(12)22-7-5-18(27,6-8-22)10-16(24)25/h1,3,9,13,20,27H,2,4-8,10H2,(H,24,25)(H,21,23,26)
InChIKeyHREPBSATHWXFIJ-UHFFFAOYSA-N
XLogP1.47
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid (CID 162726394) is 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid is O=C(O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2Br)CC1.
What is the InChIKey of 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is HREPBSATHWXFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O5/c19-12-9-11(20-13-2-4-15(23)21-17(13)26)1-3-14(12)22-7-5-18(27,6-8-22)10-16(24)25/h1,3,9,13,20,27H,2,4-8,10H2,(H,24,25)(H,21,23,26).
What are the key properties of 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid?
2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 440.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 162726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).