[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate

C34H43N3O5 — CID 164615621

IUPAC[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O5/c1-33(2,3)31(38)41-21-23-7-11-26(12-8-23)29-30(37-28(19-36-29)40-20-25-15-17-35-18-16-25)27-13-9-24(10-14-27)22-42-32(39)34(4,5)6/h7-14,19,25,35H,15-18,20-22H2,1-6H3
InChIKeyNCLBNIDAWQMBEB-UHFFFAOYSA-N
MW573.73 g/mol
LogP6.37
Rot. Bonds9

About [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate

[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 164615621) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID164615621
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O5/c1-33(2,3)31(38)41-21-23-7-11-26(12-8-23)29-30(37-28(19-36-29)40-20-25-15-17-35-18-16-25)27-13-9-24(10-14-27)22-42-32(39)34(4,5)6/h7-14,19,25,35H,15-18,20-22H2,1-6H3
InChIKeyNCLBNIDAWQMBEB-UHFFFAOYSA-N
XLogP6.37
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-[4-(Oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 155194240
[4-[3-[4-(Oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 155194384
[4-[3-[4-(Hydroxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanol
CID 164612234
1-[4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 164612593
[4-[3-[4-(Aminomethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 164623106
2,3-Bis(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)pyrazine
CID 155193835
[4-[5-(Piperidin-4-ylmethoxy)-3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrazin-2-yl]phenyl]methanamine
CID 155194554
[3-Methoxy-4-[6-(piperidin-4-ylmethoxy)-3-pyridin-4-ylpyrazin-2-yl]phenyl]methanamine
CID 164616014
[4-[3-[4-(Hydroxymethyl)phenyl]-5-(2-piperidin-4-ylethoxy)pyrazin-2-yl]phenyl]methanol
CID 164621469
2,3-Bis(4-ethylphenyl)-5-(piperidin-4-ylmethoxy)pyrazine
CID 168285901
[4-[5-(Piperidin-4-ylmethoxy)-3-(4-propan-2-ylphenyl)pyrazin-2-yl]phenyl]methanamine
CID 155194236
2,3-Diphenyl-5-(piperidin-4-ylmethoxy)pyrazine
CID 127025531

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate (CID 164615621) is [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is NCLBNIDAWQMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-33(2,3)31(38)41-21-23-7-11-26(12-8-23)29-30(37-28(19-36-29)40-20-25-15-17-35-18-16-25)27-13-9-24(10-14-27)22-42-32(39)34(4,5)6/h7-14,19,25,35H,15-18,20-22H2,1-6H3.
What are the key properties of [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate?
[4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 573.73 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164615621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).