(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride

C27H42ClN5O2 — CID 166083448

About (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride (PubChem CID 166083448) has the molecular formula C27H42ClN5O2 and a molecular weight of 504.12 g/mol. Its IUPAC name is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride
• PubChem CID: 166083448
• Molecular Formula: C27H42ClN5O2
• Molecular Weight: 504.12 g/mol
• Exact Mass: 503.30
• IUPAC Name: (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride
• SMILES: CC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cc(C2CC2)on1
• InChI: InChI=1S/C27H42ClN5O2/c1-5-30-24(28)22(23(29)20-18-21(35-31-20)19-6-7-19)25(34)33-16-11-27(12-17-33)9-14-32(15-10-27)13-8-26(2,3)4/h18-19H,5-17,29H2,1-4H3/b23-22+,30-24-
• InChIKey: PZMMWPQENGRGLI-DQYUVWCTSA-N
• XLogP: 5.02
• TPSA: 87.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.12
LogP ≤ 5	5.02
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-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride?

The IUPAC name of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride (CID 166083448) is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride is CC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cc(C2CC2)on1.

What is the InChIKey of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride?

The InChIKey is PZMMWPQENGRGLI-DQYUVWCTSA-N. The full InChI is InChI=1S/C27H42ClN5O2/c1-5-30-24(28)22(23(29)20-18-21(35-31-20)19-6-7-19)25(34)33-16-11-27(12-17-33)9-14-32(15-10-27)13-8-26(2,3)4/h18-19H,5-17,29H2,1-4H3/b23-22+,30-24-.

What are the key properties of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride?

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride has a molecular weight of 504.12 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride is sourced from PubChem (CID 166083448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).