3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C19H24N4O2 — CID 177361985

IUPAC3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CC(N4CCN[C@H]5C[C@H]54)C3)cc2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-6-5-15(19(25)21-18)12-1-3-13(4-2-12)22-10-14(11-22)23-8-7-20-16-9-17(16)23/h1-4,14-17,20H,5-11H2,(H,21,24,25)/t15?,16-,17+/m0/s1
InChIKeyVGVKWFNJJSAPDP-LRUHZDSUSA-N
MW340.43 g/mol
LogP0.44
Rot. Bonds3

About 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177361985) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID177361985
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CC(N4CCN[C@H]5C[C@H]54)C3)cc2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-6-5-15(19(25)21-18)12-1-3-13(4-2-12)22-10-14(11-22)23-8-7-20-16-9-17(16)23/h1-4,14-17,20H,5-11H2,(H,21,24,25)/t15?,16-,17+/m0/s1
InChIKeyVGVKWFNJJSAPDP-LRUHZDSUSA-N
XLogP0.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177361985) is 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CC(N4CCN[C@H]5C[C@H]54)C3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is VGVKWFNJJSAPDP-LRUHZDSUSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-18-6-5-15(19(25)21-18)12-1-3-13(4-2-12)22-10-14(11-22)23-8-7-20-16-9-17(16)23/h1-4,14-17,20H,5-11H2,(H,21,24,25)/t15?,16-,17+/m0/s1.
What are the key properties of 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 340.43 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1R,6S)-2,5-diazabicyclo[4.1.0]heptan-2-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177361985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).