methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

C22H30N4O4 — CID 67402144

IUPACmethyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)ccc1OC
InChIInChI=1S/C22H30N4O4/c1-4-11-30-20-12-16(5-6-19(20)28-2)15-26-9-7-17(8-10-26)25-21-14-23-18(13-24-21)22(27)29-3/h5-6,12-14,17H,4,7-11,15H2,1-3H3,(H,24,25)
InChIKeyOYNGHXINZHINPP-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.14
Rot. Bonds9

About methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 67402144) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
PubChem CID67402144
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)ccc1OC
InChIInChI=1S/C22H30N4O4/c1-4-11-30-20-12-16(5-6-19(20)28-2)15-26-9-7-17(8-10-26)25-21-14-23-18(13-24-21)22(27)29-3/h5-6,12-14,17H,4,7-11,15H2,1-3H3,(H,24,25)
InChIKeyOYNGHXINZHINPP-UHFFFAOYSA-N
XLogP3.14
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (CID 67402144) is methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is CCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)ccc1OC.
What is the InChIKey of methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is OYNGHXINZHINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-4-11-30-20-12-16(5-6-19(20)28-2)15-26-9-7-17(8-10-26)25-21-14-23-18(13-24-21)22(27)29-3/h5-6,12-14,17H,4,7-11,15H2,1-3H3,(H,24,25).
What are the key properties of methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 67402144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).