[[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate

C39H39N3O5S — CID 76562873

About [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate

[[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate (PubChem CID 76562873) has the molecular formula C39H39N3O5S and a molecular weight of 661.82 g/mol. Its IUPAC name is [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate
• PubChem CID: 76562873
• Molecular Formula: C39H39N3O5S
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.26
• IUPAC Name: [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccccc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(N4C(C)COCC4C)cc3)ccc21
• InChI: InChI=1S/C39H39N3O5S/c1-5-41-36-17-13-29(38(44)28-11-15-31(16-12-28)42-25(2)23-46-24-26(42)3)21-33(36)34-22-30(14-18-37(34)41)39(45)35(40-47-27(4)43)19-20-48-32-9-7-6-8-10-32/h6-18,21-22,25-26H,5,19-20,23-24H2,1-4H3
• InChIKey: KZYGGUZMOSBMPN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 90.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate?

The IUPAC name of [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate (CID 76562873) is [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate.

What is the SMILES notation for [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate?

The canonical SMILES for [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C(CCSc3ccccc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(N4C(C)COCC4C)cc3)ccc21.

What is the InChIKey of [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate?

The InChIKey is KZYGGUZMOSBMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O5S/c1-5-41-36-17-13-29(38(44)28-11-15-31(16-12-28)42-25(2)23-46-24-26(42)3)21-33(36)34-22-30(14-18-37(34)41)39(45)35(40-47-27(4)43)19-20-48-32-9-7-6-8-10-32/h6-18,21-22,25-26H,5,19-20,23-24H2,1-4H3.

What are the key properties of [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate?

[[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate has a molecular weight of 661.82 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate is sourced from PubChem (CID 76562873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).