1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C33H46ClN7O3 — CID 166543232

About 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543232) has the molecular formula C33H46ClN7O3 and a molecular weight of 624.23 g/mol. Its IUPAC name is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166543232
• Molecular Formula: C33H46ClN7O3
• Molecular Weight: 624.23 g/mol
• Exact Mass: 623.34
• IUPAC Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-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(CC3COCCO3)C[C@]2(C)CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C33H46ClN7O3/c1-6-27(42)39-19-33(20-39)13-23(14-33)41-22(4)28(29-25(15-35)26(36)12-21(3)30(29)34)31(37-41)40-9-8-38(18-32(40,5)7-2)16-24-17-43-10-11-44-24/h6,12,15,23-24,35H,1,7-11,13-14,16-20,36H2,2-5H3/b35-15+/t24?,32-/m0/s1
• InChIKey: YVIOKLSGOXKUBD-XTSDICRKSA-N
• XLogP: 4.46
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.23
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543232) is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-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(CC3COCCO3)C[C@]2(C)CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.

What is the InChIKey of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is YVIOKLSGOXKUBD-XTSDICRKSA-N. The full InChI is InChI=1S/C33H46ClN7O3/c1-6-27(42)39-19-33(20-39)13-23(14-33)41-22(4)28(29-25(15-35)26(36)12-21(3)30(29)34)31(37-41)40-9-8-38(18-32(40,5)7-2)16-24-17-43-10-11-44-24/h6,12,15,23-24,35H,1,7-11,13-14,16-20,36H2,2-5H3/b35-15+/t24?,32-/m0/s1.

What are the key properties of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 624.23 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).