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

C30H36Cl2N6O3 — CID 146241917

IUPAC[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-33-30(39)40-20-21-5-7-37(8-6-21)19-22-13-27(23-15-24(31)17-25(32)16-23)35-29(14-22)41-26-3-4-28(34-18-26)38-11-9-36(2)10-12-38/h3-4,13-18,21H,5-12,19-20H2,1-2H3,(H,33,39)
InChIKeyFLEMCNDRTFUUAK-UHFFFAOYSA-N
MW599.56 g/mol
LogP5.56
Rot. Bonds8

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

[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (PubChem CID 146241917) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
PubChem CID146241917
Molecular FormulaC30H36Cl2N6O3
Molecular Weight599.56 g/mol
Exact Mass598.22
IUPAC Name[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-33-30(39)40-20-21-5-7-37(8-6-21)19-22-13-27(23-15-24(31)17-25(32)16-23)35-29(14-22)41-26-3-4-28(34-18-26)38-11-9-36(2)10-12-38/h3-4,13-18,21H,5-12,19-20H2,1-2H3,(H,33,39)
InChIKeyFLEMCNDRTFUUAK-UHFFFAOYSA-N
XLogP5.56
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (CID 146241917) is [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is CNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The InChIKey is FLEMCNDRTFUUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-33-30(39)40-20-21-5-7-37(8-6-21)19-22-13-27(23-15-24(31)17-25(32)16-23)35-29(14-22)41-26-3-4-28(34-18-26)38-11-9-36(2)10-12-38/h3-4,13-18,21H,5-12,19-20H2,1-2H3,(H,33,39).
What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate 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 [1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 146241917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).