ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C20H33N5O2 — CID 78318148

IUPACethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccnc3N(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-4-27-20(26)25-12-5-6-17(9-15-25)24-13-7-16(8-14-24)18-19(23(2)3)22-11-10-21-18/h10-11,16-17H,4-9,12-15H2,1-3H3
InChIKeySQSUGCITLBEIEV-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318148) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318148
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Nameethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3nccnc3N(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-4-27-20(26)25-12-5-6-17(9-15-25)24-13-7-16(8-14-24)18-19(23(2)3)22-11-10-21-18/h10-11,16-17H,4-9,12-15H2,1-3H3
InChIKeySQSUGCITLBEIEV-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-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318148) is ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3nccnc3N(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is SQSUGCITLBEIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-4-27-20(26)25-12-5-6-17(9-15-25)24-13-7-16(8-14-24)18-19(23(2)3)22-11-10-21-18/h10-11,16-17H,4-9,12-15H2,1-3H3.
What are the key properties of ethyl 4-[4-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[3-(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-[3-(dimethylamino)pyrazin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).