(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate

C16H22N4O3 — CID 67646655

IUPAC(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate
SMILESO=C1NCCCC(C(=O)OC2CCN(c3ccncc3)CC2)N1
InChIInChI=1S/C16H22N4O3/c21-15(14-2-1-7-18-16(22)19-14)23-13-5-10-20(11-6-13)12-3-8-17-9-4-12/h3-4,8-9,13-14H,1-2,5-7,10-11H2,(H2,18,19,22)
InChIKeyMTTNYYGGWWKSJL-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.06
Rot. Bonds3

About (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate

(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate (PubChem CID 67646655) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate.

Molecular Properties

Compound Name(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate
PubChem CID67646655
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate
SMILESO=C1NCCCC(C(=O)OC2CCN(c3ccncc3)CC2)N1
InChIInChI=1S/C16H22N4O3/c21-15(14-2-1-7-18-16(22)19-14)23-13-5-10-20(11-6-13)12-3-8-17-9-4-12/h3-4,8-9,13-14H,1-2,5-7,10-11H2,(H2,18,19,22)
InChIKeyMTTNYYGGWWKSJL-UHFFFAOYSA-N
XLogP1.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-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

(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
1-pyridin-4-ylpiperidine-4-thiol
CID 153166689
piperidin-1-yl-[4-(1-pyridin-4-ylpiperidin-4-yl)oxyphenyl]methanone
CID 72924715
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
4-pyrrolidin-1-ylpyridine
CID 158456628
(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate
CID 67661649
2-(1-pyridin-4-ylpiperidin-4-yl)acetate
CID 18918250
[1-[[2-oxo-3-(1-pyridin-4-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 67622512
methyl 1-pyridin-4-ylazetidine-3-carboxylate
CID 175714274
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344

Frequently Asked Questions

What is the IUPAC name of (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate?
The IUPAC name of (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate (CID 67646655) is (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate.
What is the SMILES notation for (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate?
The canonical SMILES for (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate is O=C1NCCCC(C(=O)OC2CCN(c3ccncc3)CC2)N1.
What is the InChIKey of (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate?
The InChIKey is MTTNYYGGWWKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-15(14-2-1-7-18-16(22)19-14)23-13-5-10-20(11-6-13)12-3-8-17-9-4-12/h3-4,8-9,13-14H,1-2,5-7,10-11H2,(H2,18,19,22).
What are the key properties of (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate?
(1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-4-ylpiperidin-4-yl) 2-oxo-1,3-diazepane-4-carboxylate is sourced from PubChem (CID 67646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).