acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)

C48H51N5O10 — CID 155823124

IUPACacetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)
SMILESCC#N.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/2C23H24N2O5.C2H3N/c2*1-16-6-8-17(9-7-16)23(28)30-18(14-24-10-12-29-13-11-24)15-25-21(26)19-4-2-3-5-20(19)22(25)27;1-2-3/h2*2-9,18H,10-15H2,1H3;1H3
InChIKeyAJEPYHZZOWVSQY-UHFFFAOYSA-N
MW857.96 g/mol
LogP4.83
Rot. Bonds12

About acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)

acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate) (PubChem CID 155823124) has the molecular formula C48H51N5O10 and a molecular weight of 857.96 g/mol. Its IUPAC name is acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate).

Molecular Properties

Compound Nameacetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)
PubChem CID155823124
Molecular FormulaC48H51N5O10
Molecular Weight857.96 g/mol
Exact Mass857.36
IUPAC Nameacetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)
SMILESCC#N.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/2C23H24N2O5.C2H3N/c2*1-16-6-8-17(9-7-16)23(28)30-18(14-24-10-12-29-13-11-24)15-25-21(26)19-4-2-3-5-20(19)22(25)27;1-2-3/h2*2-9,18H,10-15H2,1H3;1H3
InChIKeyAJEPYHZZOWVSQY-UHFFFAOYSA-N
XLogP4.83
TPSA176.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
1-morpholin-4-ylpropan-2-yl 2,4-dimethylbenzoate
CID 75399143
1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate
CID 3151287
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
1-morpholin-4-ylpropan-2-yl 2-methylbenzoate chloride
CID 53347672
methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
CID 54490539
1-morpholin-4-ylpropan-2-yl 4-methoxybenzoate chloride
CID 53352536
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543531
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 22694279

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)?
The IUPAC name of acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate) (CID 155823124) is acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate).
What is the SMILES notation for acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)?
The canonical SMILES for acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate) is CC#N.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1.Cc1ccc(C(=O)OC(CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)?
The InChIKey is AJEPYHZZOWVSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24N2O5.C2H3N/c2*1-16-6-8-17(9-7-16)23(28)30-18(14-24-10-12-29-13-11-24)15-25-21(26)19-4-2-3-5-20(19)22(25)27;1-2-3/h2*2-9,18H,10-15H2,1H3;1H3.
What are the key properties of acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate)?
acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate) has a molecular weight of 857.96 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis([1-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropan-2-yl] 4-methylbenzoate) is sourced from PubChem (CID 155823124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).