(6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid

C29H35N3O5 — CID 145437001

About (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid

(6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid (PubChem CID 145437001) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid.

Molecular Properties

• Compound Name: (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid
• PubChem CID: 145437001
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid
• SMILES: CC/C=C(C#N)\C=C(/CCCCC(=O)O)NC(=O)C1CC12CCOc1ccc(C(=O)NCC3CC3)cc12
• InChI: InChI=1S/C29H35N3O5/c1-2-5-20(17-30)14-22(6-3-4-7-26(33)34)32-28(36)24-16-29(24)12-13-37-25-11-10-21(15-23(25)29)27(35)31-18-19-8-9-19/h5,10-11,14-15,19,24H,2-4,6-9,12-13,16,18H2,1H3,(H,31,35)(H,32,36)(H,33,34)/b20-5+,22-14+
• InChIKey: WAKIJLFZJQPLDY-IBSYGTPMSA-N
• XLogP: 4.37
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid?

The IUPAC name of (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid (CID 145437001) is (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid.

What is the SMILES notation for (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid?

The canonical SMILES for (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid is CC/C=C(C#N)\C=C(/CCCCC(=O)O)NC(=O)C1CC12CCOc1ccc(C(=O)NCC3CC3)cc12.

What is the InChIKey of (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid?

The InChIKey is WAKIJLFZJQPLDY-IBSYGTPMSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-2-5-20(17-30)14-22(6-3-4-7-26(33)34)32-28(36)24-16-29(24)12-13-37-25-11-10-21(15-23(25)29)27(35)31-18-19-8-9-19/h5,10-11,14-15,19,24H,2-4,6-9,12-13,16,18H2,1H3,(H,31,35)(H,32,36)(H,33,34)/b20-5+,22-14+.

What are the key properties of (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid?

(6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid is sourced from PubChem (CID 145437001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).