(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid

C36H42N4O6 — CID 162463553

About (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid

(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid (PubChem CID 162463553) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid
• PubChem CID: 162463553
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid
• SMILES: CC(C)(C(=O)c1ccc(-n2cc(/C(CCCCC(=O)O)=N/OC(=O)C#N)c3cc(C4CCCCC4)ccc32)cc1)N1CCOCC1
• InChI: InChI=1S/C36H42N4O6/c1-36(2,39-18-20-45-21-19-39)35(44)26-12-15-28(16-13-26)40-24-30(31(38-46-34(43)23-37)10-6-7-11-33(41)42)29-22-27(14-17-32(29)40)25-8-4-3-5-9-25/h12-17,22,24-25H,3-11,18-21H2,1-2H3,(H,41,42)/b38-31+
• InChIKey: NBWHPZRQOHXTRU-KPITYXSVSA-N
• XLogP: 6.39
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_cyanide', '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 (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid?

The IUPAC name of (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid (CID 162463553) is (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid.

What is the SMILES notation for (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid?

The canonical SMILES for (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid is CC(C)(C(=O)c1ccc(-n2cc(/C(CCCCC(=O)O)=N/OC(=O)C#N)c3cc(C4CCCCC4)ccc32)cc1)N1CCOCC1.

What is the InChIKey of (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid?

The InChIKey is NBWHPZRQOHXTRU-KPITYXSVSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-36(2,39-18-20-45-21-19-39)35(44)26-12-15-28(16-13-26)40-24-30(31(38-46-34(43)23-37)10-6-7-11-33(41)42)29-22-27(14-17-32(29)40)25-8-4-3-5-9-25/h12-17,22,24-25H,3-11,18-21H2,1-2H3,(H,41,42)/b38-31+.

What are the key properties of (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid?

(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid has a molecular weight of 626.75 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid is sourced from PubChem (CID 162463553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).