ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate

C23H22N2O5 — CID 13338741

IUPACethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CCCc2ccccc21
InChIInChI=1S/C23H22N2O5/c1-2-30-20(26)14-24-18-12-6-3-8-15(18)9-7-13-19(23(24)29)25-21(27)16-10-4-5-11-17(16)22(25)28/h3-6,8,10-12,19H,2,7,9,13-14H2,1H3
InChIKeyRCGIXXCSESDETP-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate (PubChem CID 13338741) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
PubChem CID13338741
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CCCc2ccccc21
InChIInChI=1S/C23H22N2O5/c1-2-30-20(26)14-24-18-12-6-3-8-15(18)9-7-13-19(23(24)29)25-21(27)16-10-4-5-11-17(16)22(25)28/h3-6,8,10-12,19H,2,7,9,13-14H2,1H3
InChIKeyRCGIXXCSESDETP-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate (CID 13338741) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate is CCOC(=O)CN1C(=O)C(N2C(=O)c3ccccc3C2=O)CCCc2ccccc21.
What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate?
The InChIKey is RCGIXXCSESDETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-30-20(26)14-24-18-12-6-3-8-15(18)9-7-13-19(23(24)29)25-21(27)16-10-4-5-11-17(16)22(25)28/h3-6,8,10-12,19H,2,7,9,13-14H2,1H3.
What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate?
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate has a molecular weight of 406.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate is sourced from PubChem (CID 13338741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).