1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C30H38ClN7O2 — CID 166543087

About 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543087) has the molecular formula C30H38ClN7O2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166543087
• Molecular Formula: C30H38ClN7O2
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C(C)=O)C3(CCC3)C2)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C30H38ClN7O2/c1-5-24(40)36-15-29(16-36)12-21(13-29)38-19(3)25(26-22(14-32)23(33)11-18(2)27(26)31)28(34-38)35-9-10-37(20(4)39)30(17-35)7-6-8-30/h5,11,14,21,32H,1,6-10,12-13,15-17,33H2,2-4H3/b32-14+
• InChIKey: WMLYSONBQFFDOL-HIWRWHBISA-N
• XLogP: 4.34
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543087) is 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C(C)=O)C3(CCC3)C2)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.

What is the InChIKey of 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is WMLYSONBQFFDOL-HIWRWHBISA-N. The full InChI is InChI=1S/C30H38ClN7O2/c1-5-24(40)36-15-29(16-36)12-21(13-29)38-19(3)25(26-22(14-32)23(33)11-18(2)27(26)31)28(34-38)35-9-10-37(20(4)39)30(17-35)7-6-8-30/h5,11,14,21,32H,1,6-10,12-13,15-17,33H2,2-4H3/b32-14+.

What are the key properties of 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 564.13 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).