(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'}

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

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Related Compounds

2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
3-[4-[1-[3-(piperazine-1-carbonyl)cyclobutyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 175885647
(3S)-3-(4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 166899562
tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
CID 164720239
tert-butyl 1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-4-carboxylate
CID 172591957
tert-butyl 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172591640
3-[4-[1-[2-[4-[2,5-dichloro-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164719816
2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetic acid
CID 171108561
2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
CID 166899983
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
(3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 166729949
O-tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carbothioate
CID 177363967

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).