[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate

C34H45N3O5S — CID 162463671

About [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate

[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (PubChem CID 162463671) has the molecular formula C34H45N3O5S and a molecular weight of 607.82 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.

Molecular Properties

• Compound Name: [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
• PubChem CID: 162463671
• Molecular Formula: C34H45N3O5S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.31
• IUPAC Name: [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
• SMILES: CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1n2CC
• InChI: InChI=1S/C34H45N3O5S/c1-5-7-8-9-12-31(38)42-35-28(11-10-21-43)32(39)24-13-15-29-26(22-24)27-23-25(14-16-30(27)37(29)6-2)33(40)34(3,4)36-17-19-41-20-18-36/h13-16,22-23,43H,5-12,17-21H2,1-4H3/b35-28+
• InChIKey: GCFTUBQMIRWFON-AWQADKOQSA-N
• XLogP: 6.87
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?

The IUPAC name of [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (CID 162463671) is [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.

What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?

The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate is CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1n2CC.

What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?

The InChIKey is GCFTUBQMIRWFON-AWQADKOQSA-N. The full InChI is InChI=1S/C34H45N3O5S/c1-5-7-8-9-12-31(38)42-35-28(11-10-21-43)32(39)24-13-15-29-26(22-24)27-23-25(14-16-30(27)37(29)6-2)33(40)34(3,4)36-17-19-41-20-18-36/h13-16,22-23,43H,5-12,17-21H2,1-4H3/b35-28+.

What are the key properties of [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?

[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate has a molecular weight of 607.82 g/mol, XLogP of 6.87, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate is sourced from PubChem (CID 162463671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).