3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione

C24H33ClN4O3 — CID 171598570

IUPAC3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc(C3CCC(=O)NC3=O)c(Cl)c2)CCN1CC12CCC(N)(CC1)CO2
InChIInChI=1S/C24H33ClN4O3/c1-16-13-28(10-11-29(16)14-24-8-6-23(26,7-9-24)15-32-24)17-2-3-18(20(25)12-17)19-4-5-21(30)27-22(19)31/h2-3,12,16,19H,4-11,13-15,26H2,1H3,(H,27,30,31)/t16-,19?,23?,24?/m1/s1
InChIKeySXCBUWVFSBHESI-OMXFVRSMSA-N
MW461.01 g/mol
LogP2.41
Rot. Bonds4

About 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione

3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione (PubChem CID 171598570) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
PubChem CID171598570
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc(C3CCC(=O)NC3=O)c(Cl)c2)CCN1CC12CCC(N)(CC1)CO2
InChIInChI=1S/C24H33ClN4O3/c1-16-13-28(10-11-29(16)14-24-8-6-23(26,7-9-24)15-32-24)17-2-3-18(20(25)12-17)19-4-5-21(30)27-22(19)31/h2-3,12,16,19H,4-11,13-15,26H2,1H3,(H,27,30,31)/t16-,19?,23?,24?/m1/s1
InChIKeySXCBUWVFSBHESI-OMXFVRSMSA-N
XLogP2.41
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione (CID 171598570) is 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione is C[C@@H]1CN(c2ccc(C3CCC(=O)NC3=O)c(Cl)c2)CCN1CC12CCC(N)(CC1)CO2.
What is the InChIKey of 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
The InChIKey is SXCBUWVFSBHESI-OMXFVRSMSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-16-13-28(10-11-29(16)14-24-8-6-23(26,7-9-24)15-32-24)17-2-3-18(20(25)12-17)19-4-5-21(30)27-22(19)31/h2-3,12,16,19H,4-11,13-15,26H2,1H3,(H,27,30,31)/t16-,19?,23?,24?/m1/s1.
What are the key properties of 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione?
3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione has a molecular weight of 461.01 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-4-[(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)methyl]-3-methylpiperazin-1-yl]-2-chlorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171598570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).