(Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride

C27H45ClN6O — CID 166083722

About (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride

(Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride (PubChem CID 166083722) has the molecular formula C27H45ClN6O and a molecular weight of 505.15 g/mol. Its IUPAC name is (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride
• PubChem CID: 166083722
• Molecular Formula: C27H45ClN6O
• Molecular Weight: 505.15 g/mol
• Exact Mass: 504.33
• IUPAC Name: (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride
• SMILES: CC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cnn(C(C)C)c1
• InChI: InChI=1S/C27H45ClN6O/c1-7-30-24(28)22(23(29)21-18-31-34(19-21)20(2)3)25(35)33-16-11-27(12-17-33)9-14-32(15-10-27)13-8-26(4,5)6/h18-20H,7-17,29H2,1-6H3/b23-22+,30-24-
• InChIKey: UYIAPFCXYZOSLZ-DQYUVWCTSA-N
• XLogP: 4.93
• TPSA: 79.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.15
LogP ≤ 5	4.93
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-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride?

The IUPAC name of (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride (CID 166083722) is (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride is CC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cnn(C(C)C)c1.

What is the InChIKey of (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride?

The InChIKey is UYIAPFCXYZOSLZ-DQYUVWCTSA-N. The full InChI is InChI=1S/C27H45ClN6O/c1-7-30-24(28)22(23(29)21-18-31-34(19-21)20(2)3)25(35)33-16-11-27(12-17-33)9-14-32(15-10-27)13-8-26(4,5)6/h18-20H,7-17,29H2,1-6H3/b23-22+,30-24-.

What are the key properties of (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride?

(Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride has a molecular weight of 505.15 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1-propan-2-ylpyrazol-4-yl)prop-2-enimidoyl chloride is sourced from PubChem (CID 166083722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).