ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

C20H31N3O2 — CID 78319055

IUPACethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-3-25-20(24)23-12-5-6-18(10-15-23)22-13-8-17(9-14-22)19-7-4-11-21-16(19)2/h4,7,11,17-18H,3,5-6,8-10,12-15H2,1-2H3
InChIKeyPGKCYZZKURADPZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.58
Rot. Bonds3

About ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78319055) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78319055
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nameethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-3-25-20(24)23-12-5-6-18(10-15-23)22-13-8-17(9-14-22)19-7-4-11-21-16(19)2/h4,7,11,17-18H,3,5-6,8-10,12-15H2,1-2H3
InChIKeyPGKCYZZKURADPZ-UHFFFAOYSA-N
XLogP3.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78319055) is ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is PGKCYZZKURADPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-25-20(24)23-12-5-6-18(10-15-23)22-13-8-17(9-14-22)19-7-4-11-21-16(19)2/h4,7,11,17-18H,3,5-6,8-10,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78319055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).