ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C20H33N5O2 — CID 78318149

IUPACethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cncc(N(C)C)n3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-4-27-20(26)25-10-5-6-17(9-13-25)24-11-7-16(8-12-24)18-14-21-15-19(22-18)23(2)3/h14-17H,4-13H2,1-3H3
InChIKeyJMXLKKXUQAGHJK-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318149) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318149
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Nameethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cncc(N(C)C)n3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-4-27-20(26)25-10-5-6-17(9-13-25)24-11-7-16(8-12-24)18-14-21-15-19(22-18)23(2)3/h14-17H,4-13H2,1-3H3
InChIKeyJMXLKKXUQAGHJK-UHFFFAOYSA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318149) is ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cncc(N(C)C)n3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is JMXLKKXUQAGHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-4-27-20(26)25-10-5-6-17(9-13-25)24-11-7-16(8-12-24)18-14-21-15-19(22-18)23(2)3/h14-17H,4-13H2,1-3H3.
What are the key properties of ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 375.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[6-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).