methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate

C30H35Cl2N5O3 — CID 146241648

About methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 146241648) has the molecular formula C30H35Cl2N5O3 and a molecular weight of 584.55 g/mol. Its IUPAC name is methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate
• PubChem CID: 146241648
• Molecular Formula: C30H35Cl2N5O3
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.21
• IUPAC Name: methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(Cc2cc(Oc3ccc(N4CCCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H35Cl2N5O3/c1-39-30(38)15-21-5-10-36(11-6-21)20-22-13-27(23-16-24(31)18-25(32)17-23)35-29(14-22)40-26-3-4-28(34-19-26)37-9-2-7-33-8-12-37/h3-4,13-14,16-19,21,33H,2,5-12,15,20H2,1H3
• InChIKey: XCNUSPWGNUXIQG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 146241648) is methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(Oc3ccc(N4CCCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The InChIKey is XCNUSPWGNUXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3/c1-39-30(38)15-21-5-10-36(11-6-21)20-22-13-27(23-16-24(31)18-25(32)17-23)35-29(14-22)40-26-3-4-28(34-19-26)37-9-2-7-33-8-12-37/h3-4,13-14,16-19,21,33H,2,5-12,15,20H2,1H3.

What are the key properties of methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate?

methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 584.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 146241648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).