N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

C33H44F2N6O2 — CID 76730770

IUPACN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
SMILESCC(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C33H44F2N6O2/c1-20(2)6-11-27(21-7-9-22(10-8-21)30(42)38-19-28(36)40-37)41-31(43)29(23-16-25(34)18-26(35)17-23)39-33(41)14-12-24(13-15-33)32(3,4)5/h7-10,16-18,20,24,27H,6,11-15,19,37H2,1-5H3,(H2,36,40)(H,38,42)
InChIKeyJIOLYGNNVYZNEP-UHFFFAOYSA-N
MW594.75 g/mol
LogP5.67
Rot. Bonds9

About N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (PubChem CID 76730770) has the molecular formula C33H44F2N6O2 and a molecular weight of 594.75 g/mol. Its IUPAC name is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
PubChem CID76730770
Molecular FormulaC33H44F2N6O2
Molecular Weight594.75 g/mol
Exact Mass594.35
IUPAC NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
SMILESCC(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C33H44F2N6O2/c1-20(2)6-11-27(21-7-9-22(10-8-21)30(42)38-19-28(36)40-37)41-31(43)29(23-16-25(34)18-26(35)17-23)39-33(41)14-12-24(13-15-33)32(3,4)5/h7-10,16-18,20,24,27H,6,11-15,19,37H2,1-5H3,(H2,36,40)(H,38,42)
InChIKeyJIOLYGNNVYZNEP-UHFFFAOYSA-N
XLogP5.67
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The IUPAC name of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (CID 76730770) is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.
What is the SMILES notation for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The canonical SMILES for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is CC(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The InChIKey is JIOLYGNNVYZNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N6O2/c1-20(2)6-11-27(21-7-9-22(10-8-21)30(42)38-19-28(36)40-37)41-31(43)29(23-16-25(34)18-26(35)17-23)39-33(41)14-12-24(13-15-33)32(3,4)5/h7-10,16-18,20,24,27H,6,11-15,19,37H2,1-5H3,(H2,36,40)(H,38,42).
What are the key properties of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide has a molecular weight of 594.75 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is sourced from PubChem (CID 76730770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).