[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate

C35H42N4O8 — CID 130265962

About [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate

[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate (PubChem CID 130265962) has the molecular formula C35H42N4O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
• PubChem CID: 130265962
• Molecular Formula: C35H42N4O8
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.30
• IUPAC Name: [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
• SMILES: CCC/C(=N\OC(C)=O)C(=O)c1cc([N+](=O)[O-])c2c(c1)c1cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc1n2CCC(C)C
• InChI: InChI=1S/C35H42N4O8/c1-6-10-29(36-46-22(4)40)35(43)26-19-28-27-18-25(34(42)30(37-47-23(5)41)17-24-11-8-7-9-12-24)13-14-31(27)38(16-15-21(2)3)33(28)32(20-26)39(44)45/h13-14,18-21,24H,6-12,15-17H2,1-5H3/b36-29+,37-30+
• InChIKey: UIGQTASTGDBWDA-CWUFWRKASA-N
• XLogP: 7.72
• TPSA: 159.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate (CID 130265962) is [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate is CCC/C(=N\OC(C)=O)C(=O)c1cc([N+](=O)[O-])c2c(c1)c1cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc1n2CCC(C)C.

What is the InChIKey of [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate?

The InChIKey is UIGQTASTGDBWDA-CWUFWRKASA-N. The full InChI is InChI=1S/C35H42N4O8/c1-6-10-29(36-46-22(4)40)35(43)26-19-28-27-18-25(34(42)30(37-47-23(5)41)17-24-11-8-7-9-12-24)13-14-31(27)38(16-15-21(2)3)33(28)32(20-26)39(44)45/h13-14,18-21,24H,6-12,15-17H2,1-5H3/b36-29+,37-30+.

What are the key properties of [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate?

[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate has a molecular weight of 646.74 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate is sourced from PubChem (CID 130265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).