(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione

C22H31N5O3 — CID 175885718

IUPAC(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(C3CCN(CC(=O)N4CCNCC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C22H31N5O3/c28-20-6-5-19(22(30)25-20)24-18-3-1-16(2-4-18)17-7-11-26(12-8-17)15-21(29)27-13-9-23-10-14-27/h1-4,17,19,23-24H,5-15H2,(H,25,28,30)/t19-/m0/s1
InChIKeyGXFVKXSQLPTNIL-IBGZPJMESA-N
MW413.52 g/mol
LogP0.51
Rot. Bonds5

About (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione

(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 175885718) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID175885718
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(C3CCN(CC(=O)N4CCNCC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C22H31N5O3/c28-20-6-5-19(22(30)25-20)24-18-3-1-16(2-4-18)17-7-11-26(12-8-17)15-21(29)27-13-9-23-10-14-27/h1-4,17,19,23-24H,5-15H2,(H,25,28,30)/t19-/m0/s1
InChIKeyGXFVKXSQLPTNIL-IBGZPJMESA-N
XLogP0.51
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione (CID 175885718) is (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione is O=C1CC[C@H](Nc2ccc(C3CCN(CC(=O)N4CCNCC4)CC3)cc2)C(=O)N1.
What is the InChIKey of (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is GXFVKXSQLPTNIL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O3/c28-20-6-5-19(22(30)25-20)24-18-3-1-16(2-4-18)17-7-11-26(12-8-17)15-21(29)27-13-9-23-10-14-27/h1-4,17,19,23-24H,5-15H2,(H,25,28,30)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione?
(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 413.52 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 175885718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).