[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid

C28H32Cl2N6O4 — CID 146241097

IUPAC[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1(O)CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C28H32Cl2N6O4/c29-21-13-20(14-22(30)15-21)24-11-19(17-35-7-3-28(39,4-8-35)18-33-27(37)38)12-26(34-24)40-23-1-2-25(32-16-23)36-9-5-31-6-10-36/h1-2,11-16,31,33,39H,3-10,17-18H2,(H,37,38)
InChIKeyDOQLIUIMECOUCI-UHFFFAOYSA-N
MW587.51 g/mol
LogP4.25
Rot. Bonds8

About [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid

[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid (PubChem CID 146241097) has the molecular formula C28H32Cl2N6O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid
PubChem CID146241097
Molecular FormulaC28H32Cl2N6O4
Molecular Weight587.51 g/mol
Exact Mass586.19
IUPAC Name[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1(O)CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C28H32Cl2N6O4/c29-21-13-20(14-22(30)15-21)24-11-19(17-35-7-3-28(39,4-8-35)18-33-27(37)38)12-26(34-24)40-23-1-2-25(32-16-23)36-9-5-31-6-10-36/h1-2,11-16,31,33,39H,3-10,17-18H2,(H,37,38)
InChIKeyDOQLIUIMECOUCI-UHFFFAOYSA-N
XLogP4.25
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid (CID 146241097) is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid is O=C(O)NCC1(O)CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid?
The InChIKey is DOQLIUIMECOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4/c29-21-13-20(14-22(30)15-21)24-11-19(17-35-7-3-28(39,4-8-35)18-33-27(37)38)12-26(34-24)40-23-1-2-25(32-16-23)36-9-5-31-6-10-36/h1-2,11-16,31,33,39H,3-10,17-18H2,(H,37,38).
What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid?
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid has a molecular weight of 587.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]-4-hydroxypiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 146241097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).