(Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride

C22H34ClN5O2 — CID 166083598

About (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride

(Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride (PubChem CID 166083598) has the molecular formula C22H34ClN5O2 and a molecular weight of 436.00 g/mol. Its IUPAC name is (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride
• PubChem CID: 166083598
• Molecular Formula: C22H34ClN5O2
• Molecular Weight: 436.00 g/mol
• Exact Mass: 435.24
• IUPAC Name: (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride
• SMILES: C/N=C(Cl)/C(C(=O)N1CC2(CCN(CCC(C)(C)C)CC2)C1)=C(\N)c1cc(C)on1
• InChI: InChI=1S/C22H34ClN5O2/c1-15-12-16(26-30-15)18(24)17(19(23)25-5)20(29)28-13-22(14-28)7-10-27(11-8-22)9-6-21(2,3)4/h12H,6-11,13-14,24H2,1-5H3/b18-17+,25-19-
• InChIKey: QOPXZQWUYTZMHR-IKODCFFISA-N
• XLogP: 3.28
• TPSA: 87.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.00
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride?

The IUPAC name of (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride (CID 166083598) is (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride is C/N=C(Cl)/C(C(=O)N1CC2(CCN(CCC(C)(C)C)CC2)C1)=C(\N)c1cc(C)on1.

What is the InChIKey of (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride?

The InChIKey is QOPXZQWUYTZMHR-IKODCFFISA-N. The full InChI is InChI=1S/C22H34ClN5O2/c1-15-12-16(26-30-15)18(24)17(19(23)25-5)20(29)28-13-22(14-28)7-10-27(11-8-22)9-6-21(2,3)4/h12H,6-11,13-14,24H2,1-5H3/b18-17+,25-19-.

What are the key properties of (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride?

(Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride has a molecular weight of 436.00 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride is sourced from PubChem (CID 166083598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).