[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate

C36H41N3O5 — CID 123642792

About [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate (PubChem CID 123642792) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate
• PubChem CID: 123642792
• Molecular Formula: C36H41N3O5
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.30
• IUPAC Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate
• SMILES: CCCCC(=NOC(=O)C(C)(C)N1CCOCC1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C36H41N3O5/c1-6-8-13-30(37-44-35(42)36(4,5)38-18-20-43-21-19-38)34(41)26-15-17-32-29(23-26)28-22-25(14-16-31(28)39(32)7-2)33(40)27-12-10-9-11-24(27)3/h9-12,14-17,22-23H,6-8,13,18-21H2,1-5H3
• InChIKey: RSRJTVNVFWFGHF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate?

The IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate (CID 123642792) is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate.

What is the SMILES notation for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate?

The canonical SMILES for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate is CCCCC(=NOC(=O)C(C)(C)N1CCOCC1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

What is the InChIKey of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate?

The InChIKey is RSRJTVNVFWFGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-6-8-13-30(37-44-35(42)36(4,5)38-18-20-43-21-19-38)34(41)26-15-17-32-29(23-26)28-22-25(14-16-31(28)39(32)7-2)33(40)27-12-10-9-11-24(27)3/h9-12,14-17,22-23H,6-8,13,18-21H2,1-5H3.

What are the key properties of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate?

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate has a molecular weight of 595.74 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate is sourced from PubChem (CID 123642792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).