ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate

C20H28N4O4 — CID 109098906

IUPACethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(C(=O)N3CCCCCC3)n2)CC1
InChIInChI=1S/C20H28N4O4/c1-2-28-20(27)24-14-12-23(13-15-24)19(26)17-9-7-8-16(21-17)18(25)22-10-5-3-4-6-11-22/h7-9H,2-6,10-15H2,1H3
InChIKeyJHKDNABQGSTWNL-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.01
Rot. Bonds3

About ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 109098906) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID109098906
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(C(=O)N3CCCCCC3)n2)CC1
InChIInChI=1S/C20H28N4O4/c1-2-28-20(27)24-14-12-23(13-15-24)19(26)17-9-7-8-16(21-17)18(25)22-10-5-3-4-6-11-22/h7-9H,2-6,10-15H2,1H3
InChIKeyJHKDNABQGSTWNL-UHFFFAOYSA-N
XLogP2.01
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-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

Related Compounds

ethyl 4-[[6-(piperidine-1-carbonyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109095151
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-[6-(phenylcarbamoyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098907
6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 134117115
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
6-(azepane-1-carbonyl)-N,N-dipropylpyridine-2-carboxamide
CID 109099778
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate (CID 109098906) is ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(C(=O)N3CCCCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is JHKDNABQGSTWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-28-20(27)24-14-12-23(13-15-24)19(26)17-9-7-8-16(21-17)18(25)22-10-5-3-4-6-11-22/h7-9H,2-6,10-15H2,1H3.
What are the key properties of ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).