5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide

C24H28ClN3O2 — CID 178031550

IUPAC5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide
SMILESO=C(CCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)NO
InChIInChI=1S/C24H28ClN3O2/c25-20-8-9-21-19(16-20)7-6-18-4-3-12-26-24(18)23(21)17-10-14-28(15-11-17)13-2-1-5-22(29)27-30/h3-4,8-9,12,16,30H,1-2,5-7,10-11,13-15H2,(H,27,29)
InChIKeyVMMCCQMCKXMDRT-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.41
Rot. Bonds5

About 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide

5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide (PubChem CID 178031550) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide
PubChem CID178031550
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide
SMILESO=C(CCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)NO
InChIInChI=1S/C24H28ClN3O2/c25-20-8-9-21-19(16-20)7-6-18-4-3-12-26-24(18)23(21)17-10-14-28(15-11-17)13-2-1-5-22(29)27-30/h3-4,8-9,12,16,30H,1-2,5-7,10-11,13-15H2,(H,27,29)
InChIKeyVMMCCQMCKXMDRT-UHFFFAOYSA-N
XLogP4.41
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide?
The IUPAC name of 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide (CID 178031550) is 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide is O=C(CCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)NO.
What is the InChIKey of 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide?
The InChIKey is VMMCCQMCKXMDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-20-8-9-21-19(16-20)7-6-18-4-3-12-26-24(18)23(21)17-10-14-28(15-11-17)13-2-1-5-22(29)27-30/h3-4,8-9,12,16,30H,1-2,5-7,10-11,13-15H2,(H,27,29).
What are the key properties of 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide?
5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide has a molecular weight of 425.96 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 178031550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).