1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone

C38H42Cl2N6O4 — CID 146207008

About 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 146207008) has the molecular formula C38H42Cl2N6O4 and a molecular weight of 717.70 g/mol. Its IUPAC name is 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 146207008
• Molecular Formula: C38H42Cl2N6O4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.26
• IUPAC Name: 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCN(C(C)=O)CC1
• InChI: InChI=1S/C38H42Cl2N6O4/c1-25(47)45-19-15-43(16-20-45)23-27-11-13-33(41-37(27)49-3)31-9-5-7-29(35(31)39)30-8-6-10-32(36(30)40)34-14-12-28(38(42-34)50-4)24-44-17-21-46(22-18-44)26(2)48/h5-14H,15-24H2,1-4H3
• InChIKey: IUGPPLBVFKASIO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 146207008) is 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is IUGPPLBVFKASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N6O4/c1-25(47)45-19-15-43(16-20-45)23-27-11-13-33(41-37(27)49-3)31-9-5-7-29(35(31)39)30-8-6-10-32(36(30)40)34-14-12-28(38(42-34)50-4)24-44-17-21-46(22-18-44)26(2)48/h5-14H,15-24H2,1-4H3.

What are the key properties of 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 717.70 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146207008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).