[1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate

C34H30ClN5O9 — CID 67035405

About [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate

[1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate (PubChem CID 67035405) has the molecular formula C34H30ClN5O9 and a molecular weight of 688.09 g/mol. Its IUPAC name is [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate
• PubChem CID: 67035405
• Molecular Formula: C34H30ClN5O9
• Molecular Weight: 688.09 g/mol
• Exact Mass: 687.17
• IUPAC Name: [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate
• SMILES: CC(=O)OC(C(=O)Nc1ccc2c(N3C(=O)c4ccccc4C3=O)noc2c1)C1OCCN(c2ccc(Cl)c(CN3CCOCC3)c2)C1=O
• InChI: InChI=1S/C34H30ClN5O9/c1-19(41)48-28(29-34(45)39(12-15-47-29)22-7-9-26(35)20(16-22)18-38-10-13-46-14-11-38)31(42)36-21-6-8-25-27(17-21)49-37-30(25)40-32(43)23-4-2-3-5-24(23)33(40)44/h2-9,16-17,28-29H,10-15,18H2,1H3,(H,36,42)
• InChIKey: RQLYCPSDOLVBHE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 160.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.09
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate?

The IUPAC name of [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate (CID 67035405) is [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate.

What is the SMILES notation for [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate?

The canonical SMILES for [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate is CC(=O)OC(C(=O)Nc1ccc2c(N3C(=O)c4ccccc4C3=O)noc2c1)C1OCCN(c2ccc(Cl)c(CN3CCOCC3)c2)C1=O.

What is the InChIKey of [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate?

The InChIKey is RQLYCPSDOLVBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O9/c1-19(41)48-28(29-34(45)39(12-15-47-29)22-7-9-26(35)20(16-22)18-38-10-13-46-14-11-38)31(42)36-21-6-8-25-27(17-21)49-37-30(25)40-32(43)23-4-2-3-5-24(23)33(40)44/h2-9,16-17,28-29H,10-15,18H2,1H3,(H,36,42).

What are the key properties of [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate?

[1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate has a molecular weight of 688.09 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-3-oxomorpholin-2-yl]-2-[[3-(1,3-dioxoisoindol-2-yl)-1,2-benzoxazol-6-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 67035405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).