1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C41H42Cl2N8O3 — CID 139457770

About 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 139457770) has the molecular formula C41H42Cl2N8O3 and a molecular weight of 765.75 g/mol. Its IUPAC name is 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 139457770
• Molecular Formula: C41H42Cl2N8O3
• Molecular Weight: 765.75 g/mol
• Exact Mass: 764.28
• IUPAC Name: 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CN6CC7(C6)CN(C(C)=O)C7)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(C1)CN(C(C)=O)C2
• InChI: InChI=1S/C41H42Cl2N8O3/c1-25(52)50-21-40(22-50)17-48(18-40)15-27-14-47(3)38-28(27)11-12-33(45-38)31-9-5-7-29(36(31)42)30-8-6-10-32(37(30)43)34-13-44-35(39(46-34)54-4)16-49-19-41(20-49)23-51(24-41)26(2)53/h5-14H,15-24H2,1-4H3
• InChIKey: MTGLNJNBGAYCNM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 99.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 139457770) is 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CN6CC7(C6)CN(C(C)=O)C7)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(C1)CN(C(C)=O)C2.

What is the InChIKey of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The InChIKey is MTGLNJNBGAYCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42Cl2N8O3/c1-25(52)50-21-40(22-50)17-48(18-40)15-27-14-47(3)38-28(27)11-12-33(45-38)31-9-5-7-29(36(31)42)30-8-6-10-32(37(30)43)34-13-44-35(39(46-34)54-4)16-49-19-41(20-49)23-51(24-41)26(2)53/h5-14H,15-24H2,1-4H3.

What are the key properties of 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 765.75 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 139457770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).