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

C23H37N3O2 — CID 78318384

IUPACethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3CC(C)C)CC2)CC1
InChIInChI=1S/C23H37N3O2/c1-4-28-23(27)26-13-6-7-20(11-16-26)25-14-9-19(10-15-25)21-8-5-12-24-22(21)17-18(2)3/h5,8,12,18-20H,4,6-7,9-11,13-17H2,1-3H3
InChIKeyMFOPTMGMIHXRCK-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.47
Rot. Bonds5

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

ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318384) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318384
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nameethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3CC(C)C)CC2)CC1
InChIInChI=1S/C23H37N3O2/c1-4-28-23(27)26-13-6-7-20(11-16-26)25-14-9-19(10-15-25)21-8-5-12-24-22(21)17-18(2)3/h5,8,12,18-20H,4,6-7,9-11,13-17H2,1-3H3
InChIKeyMFOPTMGMIHXRCK-UHFFFAOYSA-N
XLogP4.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78318384) is ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3CC(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is MFOPTMGMIHXRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-4-28-23(27)26-13-6-7-20(11-16-26)25-14-9-19(10-15-25)21-8-5-12-24-22(21)17-18(2)3/h5,8,12,18-20H,4,6-7,9-11,13-17H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 387.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(2-methylpropyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).