5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide

C25H29N7O4 — CID 124632074

IUPAC5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide
SMILESCc1cccc(C)c1NC(=O)CCCC(=O)[C@H]1C/C(=N\NC(=O)CC#N)CC/C1=N/NC(=O)CC#N
InChIInChI=1S/C25H29N7O4/c1-16-5-3-6-17(2)25(16)28-22(34)8-4-7-21(33)19-15-18(29-31-23(35)11-13-26)9-10-20(19)30-32-24(36)12-14-27/h3,5-6,19H,4,7-12,15H2,1-2H3,(H,28,34)(H,31,35)(H,32,36)/b29-18-,30-20-/t19-/m0/s1
InChIKeyKBHLMFJUCPEANI-APWMUNOESA-N
MW491.55 g/mol
LogP2.55
Rot. Bonds10

About 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide

5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide (PubChem CID 124632074) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide.

Molecular Properties

Compound Name5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide
PubChem CID124632074
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide
SMILESCc1cccc(C)c1NC(=O)CCCC(=O)[C@H]1C/C(=N\NC(=O)CC#N)CC/C1=N/NC(=O)CC#N
InChIInChI=1S/C25H29N7O4/c1-16-5-3-6-17(2)25(16)28-22(34)8-4-7-21(33)19-15-18(29-31-23(35)11-13-26)9-10-20(19)30-32-24(36)12-14-27/h3,5-6,19H,4,7-12,15H2,1-2H3,(H,28,34)(H,31,35)(H,32,36)/b29-18-,30-20-/t19-/m0/s1
InChIKeyKBHLMFJUCPEANI-APWMUNOESA-N
XLogP2.55
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide?
The IUPAC name of 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide (CID 124632074) is 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide.
What is the SMILES notation for 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide?
The canonical SMILES for 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide is Cc1cccc(C)c1NC(=O)CCCC(=O)[C@H]1C/C(=N\NC(=O)CC#N)CC/C1=N/NC(=O)CC#N.
What is the InChIKey of 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide?
The InChIKey is KBHLMFJUCPEANI-APWMUNOESA-N. The full InChI is InChI=1S/C25H29N7O4/c1-16-5-3-6-17(2)25(16)28-22(34)8-4-7-21(33)19-15-18(29-31-23(35)11-13-26)9-10-20(19)30-32-24(36)12-14-27/h3,5-6,19H,4,7-12,15H2,1-2H3,(H,28,34)(H,31,35)(H,32,36)/b29-18-,30-20-/t19-/m0/s1.
What are the key properties of 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide?
5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide has a molecular weight of 491.55 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide is sourced from PubChem (CID 124632074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).