[1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate

C36H47Cl2N7O4 — CID 175108291

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

[1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 175108291) has the molecular formula C36H47Cl2N7O4 and a molecular weight of 712.72 g/mol. Its IUPAC name is [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate
• PubChem CID: 175108291
• Molecular Formula: C36H47Cl2N7O4
• Molecular Weight: 712.72 g/mol
• Exact Mass: 711.31
• IUPAC Name: [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC(OC(N)=O)C(C)(C)C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C36H47Cl2N7O4/c1-24(46)40-20-25-7-9-43(10-8-25)22-26-15-31(27-17-28(37)19-29(38)18-27)42-34(16-26)48-30-5-6-33(41-21-30)45-13-11-44(12-14-45)23-32(36(2,3)4)49-35(39)47/h5-6,15-19,21,25,32H,7-14,20,22-23H2,1-4H3,(H2,39,47)(H,40,46)
• InChIKey: GPZMBRNIHFTUGW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate (CID 175108291) is [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate.

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

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

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

The InChIKey is GPZMBRNIHFTUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Cl2N7O4/c1-24(46)40-20-25-7-9-43(10-8-25)22-26-15-31(27-17-28(37)19-29(38)18-27)42-34(16-26)48-30-5-6-33(41-21-30)45-13-11-44(12-14-45)23-32(36(2,3)4)49-35(39)47/h5-6,15-19,21,25,32H,7-14,20,22-23H2,1-4H3,(H2,39,47)(H,40,46).

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

[1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 712.72 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 175108291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).