cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate

C34H44N4O6 — CID 136647954

IUPACcyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate
SMILESCCC(CC)N1C(=O)c2c(/N=N/C3=C(O)C4CC(N(CC)CC)CCC4C3=O)ccc(C(=O)OCC3CC=CCC3)c2C1=O
InChIInChI=1S/C34H44N4O6/c1-5-21(6-2)38-32(41)27-24(34(43)44-19-20-12-10-9-11-13-20)16-17-26(28(27)33(38)42)35-36-29-30(39)23-15-14-22(37(7-3)8-4)18-25(23)31(29)40/h9-10,16-17,20-23,25,40H,5-8,11-15,18-19H2,1-4H3/b36-35+
InChIKeySCVHWVBHXMGKRZ-ULDVOPSXSA-N
MW604.75 g/mol
LogP6.55
Rot. Bonds11

About cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate

cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate (PubChem CID 136647954) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate
PubChem CID136647954
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Namecyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate
SMILESCCC(CC)N1C(=O)c2c(/N=N/C3=C(O)C4CC(N(CC)CC)CCC4C3=O)ccc(C(=O)OCC3CC=CCC3)c2C1=O
InChIInChI=1S/C34H44N4O6/c1-5-21(6-2)38-32(41)27-24(34(43)44-19-20-12-10-9-11-13-20)16-17-26(28(27)33(38)42)35-36-29-30(39)23-15-14-22(37(7-3)8-4)18-25(23)31(29)40/h9-10,16-17,20-23,25,40H,5-8,11-15,18-19H2,1-4H3/b36-35+
InChIKeySCVHWVBHXMGKRZ-ULDVOPSXSA-N
XLogP6.55
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate (CID 136647954) is cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate is CCC(CC)N1C(=O)c2c(/N=N/C3=C(O)C4CC(N(CC)CC)CCC4C3=O)ccc(C(=O)OCC3CC=CCC3)c2C1=O.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate?
The InChIKey is SCVHWVBHXMGKRZ-ULDVOPSXSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-5-21(6-2)38-32(41)27-24(34(43)44-19-20-12-10-9-11-13-20)16-17-26(28(27)33(38)42)35-36-29-30(39)23-15-14-22(37(7-3)8-4)18-25(23)31(29)40/h9-10,16-17,20-23,25,40H,5-8,11-15,18-19H2,1-4H3/b36-35+.
What are the key properties of cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate?
cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 7-[[5-(diethylamino)-3-hydroxy-1-oxo-3a,4,5,6,7,7a-hexahydroinden-2-yl]diazenyl]-1,3-dioxo-2-pentan-3-ylisoindole-4-carboxylate is sourced from PubChem (CID 136647954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).