N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C30H36Cl2N6O3 — CID 146241086

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241086) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146241086
• Molecular Formula: C30H36Cl2N6O3
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.22
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCNC(CO)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H36Cl2N6O3/c1-20(40)34-15-21-4-7-37(8-5-21)17-22-10-28(23-12-24(31)14-25(32)13-23)36-30(11-22)41-27-2-3-29(35-16-27)38-9-6-33-26(18-38)19-39/h2-3,10-14,16,21,26,33,39H,4-9,15,17-19H2,1H3,(H,34,40)
• InChIKey: XZDOFFPORRITPR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241086) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

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

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCNC(CO)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is XZDOFFPORRITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-20(40)34-15-21-4-7-37(8-5-21)17-22-10-28(23-12-24(31)14-25(32)13-23)36-30(11-22)41-27-2-3-29(35-16-27)38-9-6-33-26(18-38)19-39/h2-3,10-14,16,21,26,33,39H,4-9,15,17-19H2,1H3,(H,34,40).

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 599.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).