(E)-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]-3-chloroprop-2-en-1-one

C33H45Cl2N7O3 — CID 166543358

About (E)-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]-3-chloroprop-2-en-1-one

(E)-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]-3-chloroprop-2-en-1-one (PubChem CID 166543358) has the molecular formula C33H45Cl2N7O3 and a molecular weight of 658.68 g/mol. Its IUPAC name is (E)-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]-3-chloroprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-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]-3-chloroprop-2-en-1-one
• PubChem CID: 166543358
• Molecular Formula: C33H45Cl2N7O3
• Molecular Weight: 658.68 g/mol
• Exact Mass: 657.30
• IUPAC Name: (E)-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]-3-chloroprop-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/Cl)C3)c1C
• InChI: InChI=1S/C33H45Cl2N7O3/c1-5-32(4)18-39(16-24-17-44-10-11-45-24)8-9-41(32)31-28(29-25(15-36)26(37)12-21(2)30(29)35)22(3)42(38-31)23-13-33(14-23)19-40(20-33)27(43)6-7-34/h6-7,12,15,23-24,36H,5,8-11,13-14,16-20,37H2,1-4H3/b7-6+,36-15+/t24?,32-/m0/s1
• InChIKey: JPPGRFFARMXEHP-DSUBGSNLSA-N
• XLogP: 5.02
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	5.02
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 (E)-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]-3-chloroprop-2-en-1-one?

The IUPAC name of (E)-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]-3-chloroprop-2-en-1-one (CID 166543358) is (E)-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]-3-chloroprop-2-en-1-one.

What is the SMILES notation for (E)-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]-3-chloroprop-2-en-1-one?

The canonical SMILES for (E)-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]-3-chloroprop-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/Cl)C3)c1C.

What is the InChIKey of (E)-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]-3-chloroprop-2-en-1-one?

The InChIKey is JPPGRFFARMXEHP-DSUBGSNLSA-N. The full InChI is InChI=1S/C33H45Cl2N7O3/c1-5-32(4)18-39(16-24-17-44-10-11-45-24)8-9-41(32)31-28(29-25(15-36)26(37)12-21(2)30(29)35)22(3)42(38-31)23-13-33(14-23)19-40(20-33)27(43)6-7-34/h6-7,12,15,23-24,36H,5,8-11,13-14,16-20,37H2,1-4H3/b7-6+,36-15+/t24?,32-/m0/s1.

What are the key properties of (E)-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]-3-chloroprop-2-en-1-one?

(E)-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]-3-chloroprop-2-en-1-one has a molecular weight of 658.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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]-3-chloroprop-2-en-1-one is sourced from PubChem (CID 166543358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).