methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate

C30H36Cl2N6O3 — CID 146251872

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

methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 146251872) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 146251872
• Molecular Formula: C30H36Cl2N6O3
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.22
• IUPAC Name: methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• SMILES: COC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H36Cl2N6O3/c1-36-9-11-38(12-10-36)28-4-3-26(19-33-28)41-29-14-22(13-27(35-29)23-15-24(31)17-25(32)16-23)20-37-7-5-21(6-8-37)18-34-30(39)40-2/h3-4,13-17,19,21H,5-12,18,20H2,1-2H3,(H,34,39)
• InChIKey: STMJMWVJSYGCHO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (CID 146251872) is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

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

The canonical SMILES for methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is COC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is STMJMWVJSYGCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-36-9-11-38(12-10-36)28-4-3-26(19-33-28)41-29-14-22(13-27(35-29)23-15-24(31)17-25(32)16-23)20-37-7-5-21(6-8-37)18-34-30(39)40-2/h3-4,13-17,19,21H,5-12,18,20H2,1-2H3,(H,34,39).

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

methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 599.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 146251872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).