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

C34H46ClN7O3 — CID 166542910

About 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166542910) has the molecular formula C34H46ClN7O3 and a molecular weight of 636.24 g/mol. Its IUPAC name is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166542910
• Molecular Formula: C34H46ClN7O3
• Molecular Weight: 636.24 g/mol
• Exact Mass: 635.34
• IUPAC Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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(CC3COCCOC3)CC23CCC3)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C34H46ClN7O3/c1-4-28(43)40-19-33(20-40)13-25(14-33)42-23(3)29(30-26(15-36)27(37)12-22(2)31(30)35)32(38-42)41-9-8-39(21-34(41)6-5-7-34)16-24-17-44-10-11-45-18-24/h4,12,15,24-25,36H,1,5-11,13-14,16-21,37H2,2-3H3/b36-15+
• InChIKey: YTBHUJXPSJQOMS-IRWBXMRWSA-N
• XLogP: 4.46
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.24
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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166542910) is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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(CC3COCCOC3)CC23CCC3)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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is YTBHUJXPSJQOMS-IRWBXMRWSA-N. The full InChI is InChI=1S/C34H46ClN7O3/c1-4-28(43)40-19-33(20-40)13-25(14-33)42-23(3)29(30-26(15-36)27(37)12-22(2)31(30)35)32(38-42)41-9-8-39(21-34(41)6-5-7-34)16-24-17-44-10-11-45-18-24/h4,12,15,24-25,36H,1,5-11,13-14,16-21,37H2,2-3H3/b36-15+.

What are the key properties of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 636.24 g/mol, XLogP of 4.46, 7 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-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166542910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).