methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate

C17H23N3O4 — CID 94616339

IUPACmethyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H23N3O4/c1-23-17(22)13-5-6-18-15(12-13)19-7-3-8-20(10-9-19)16(21)14-4-2-11-24-14/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m0/s1
InChIKeyKUELVANBUDWGRJ-AWEZNQCLSA-N
MW333.39 g/mol
LogP1.09
Rot. Bonds3

About methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate

methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate (PubChem CID 94616339) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
PubChem CID94616339
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H23N3O4/c1-23-17(22)13-5-6-18-15(12-13)19-7-3-8-20(10-9-19)16(21)14-4-2-11-24-14/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m0/s1
InChIKeyKUELVANBUDWGRJ-AWEZNQCLSA-N
XLogP1.09
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-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

methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138386441
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 39782177
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39782178
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
methyl 2-(3,4-dimethylpiperazin-1-yl)pyridine-4-carboxylate
CID 114075028
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122279219
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 56914479
methyl 2-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylate
CID 114075096
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 121031849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate (CID 94616339) is methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate?
The InChIKey is KUELVANBUDWGRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-23-17(22)13-5-6-18-15(12-13)19-7-3-8-20(10-9-19)16(21)14-4-2-11-24-14/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate?
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 94616339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).