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

C32H39Cl2N7O4 — CID 146241861

IUPAC2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCOC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-22(42)36-19-23-4-6-40(7-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-31(15-24)45-28-2-3-30(37-20-28)41-10-8-39(9-11-41)12-13-44-32(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42)
InChIKeyNNBOEOHJHJRLDP-UHFFFAOYSA-N
MW656.62 g/mol
LogP4.81
Rot. Bonds11

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

2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate (PubChem CID 146241861) has the molecular formula C32H39Cl2N7O4 and a molecular weight of 656.62 g/mol. Its IUPAC name is 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate
PubChem CID146241861
Molecular FormulaC32H39Cl2N7O4
Molecular Weight656.62 g/mol
Exact Mass655.24
IUPAC Name2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCOC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-22(42)36-19-23-4-6-40(7-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-31(15-24)45-28-2-3-30(37-20-28)41-10-8-39(9-11-41)12-13-44-32(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42)
InChIKeyNNBOEOHJHJRLDP-UHFFFAOYSA-N
XLogP4.81
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate?
The IUPAC name of 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate (CID 146241861) is 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate?
The canonical SMILES for 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCOC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate?
The InChIKey is NNBOEOHJHJRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O4/c1-22(42)36-19-23-4-6-40(7-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-31(15-24)45-28-2-3-30(37-20-28)41-10-8-39(9-11-41)12-13-44-32(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42).
What are the key properties of 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate?
2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate has a molecular weight of 656.62 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]ethyl carbamate is sourced from PubChem (CID 146241861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).