3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H24N4O4 — CID 167718423

IUPAC3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNc4ccc(OC5CNC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H24N4O4/c28-21-9-8-20(22(29)26-21)27-13-19-14(2-1-3-18(19)23(27)30)10-25-15-4-6-16(7-5-15)31-17-11-24-12-17/h1-7,17,20,24-25H,8-13H2,(H,26,28,29)
InChIKeyYDDSIRBBGVYQMQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.41
Rot. Bonds6

About 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718423) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718423
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNc4ccc(OC5CNC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H24N4O4/c28-21-9-8-20(22(29)26-21)27-13-19-14(2-1-3-18(19)23(27)30)10-25-15-4-6-16(7-5-15)31-17-11-24-12-17/h1-7,17,20,24-25H,8-13H2,(H,26,28,29)
InChIKeyYDDSIRBBGVYQMQ-UHFFFAOYSA-N
XLogP1.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(5-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739228
3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718172
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[7-[[4-(3-aminopyrrolidin-1-yl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722546
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-[7-[[(3-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720124
3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729162
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742572

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718423) is 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNc4ccc(OC5CNC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YDDSIRBBGVYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-21-9-8-20(22(29)26-21)27-13-19-14(2-1-3-18(19)23(27)30)10-25-15-4-6-16(7-5-15)31-17-11-24-12-17/h1-7,17,20,24-25H,8-13H2,(H,26,28,29).
What are the key properties of 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).