2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid

C23H31N5O5 — CID 18407567

IUPAC2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESCC1CN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4=O)C3)cc2)CC(C)O1
InChIInChI=1S/C23H31N5O5/c1-16-11-28(12-17(2)32-16)24-10-18-3-5-19(6-4-18)21-9-20(33-25-21)13-27-8-7-26(14-22(27)29)15-23(30)31/h3-6,10,16-17,20H,7-9,11-15H2,1-2H3,(H,30,31)/b24-10+
InChIKeyRYKVKSYMNISXGC-YSURURNPSA-N
MW457.53 g/mol
LogP0.85
Rot. Bonds7

About 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid

2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid (PubChem CID 18407567) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
PubChem CID18407567
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESCC1CN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4=O)C3)cc2)CC(C)O1
InChIInChI=1S/C23H31N5O5/c1-16-11-28(12-17(2)32-16)24-10-18-3-5-19(6-4-18)21-9-20(33-25-21)13-27-8-7-26(14-22(27)29)15-23(30)31/h3-6,10,16-17,20H,7-9,11-15H2,1-2H3,(H,30,31)/b24-10+
InChIKeyRYKVKSYMNISXGC-YSURURNPSA-N
XLogP0.85
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid (CID 18407567) is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid is CC1CN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4=O)C3)cc2)CC(C)O1.
What is the InChIKey of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The InChIKey is RYKVKSYMNISXGC-YSURURNPSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-16-11-28(12-17(2)32-16)24-10-18-3-5-19(6-4-18)21-9-20(33-25-21)13-27-8-7-26(14-22(27)29)15-23(30)31/h3-6,10,16-17,20H,7-9,11-15H2,1-2H3,(H,30,31)/b24-10+.
What are the key properties of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid has a molecular weight of 457.53 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 18407567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).