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

C22H33N3O2 — CID 78318311

IUPACethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3C3CC3)CC2)CC1
InChIInChI=1S/C22H33N3O2/c1-2-27-22(26)25-13-4-5-19(11-16-25)24-14-9-17(10-15-24)20-6-3-12-23-21(20)18-7-8-18/h3,6,12,17-19H,2,4-5,7-11,13-16H2,1H3
InChIKeyGQEDNESWZPFYDV-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.15
Rot. Bonds4

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

ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318311) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318311
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Nameethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3C3CC3)CC2)CC1
InChIInChI=1S/C22H33N3O2/c1-2-27-22(26)25-13-4-5-19(11-16-25)24-14-9-17(10-15-24)20-6-3-12-23-21(20)18-7-8-18/h3,6,12,17-19H,2,4-5,7-11,13-16H2,1H3
InChIKeyGQEDNESWZPFYDV-UHFFFAOYSA-N
XLogP4.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.15
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-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78318311) is ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3C3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is GQEDNESWZPFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-2-27-22(26)25-13-4-5-19(11-16-25)24-14-9-17(10-15-24)20-6-3-12-23-21(20)18-7-8-18/h3,6,12,17-19H,2,4-5,7-11,13-16H2,1H3.
What are the key properties of ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 371.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-cyclopropyl-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).