tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate

C25H29N5O4 — CID 11454032

IUPACtert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cn2-c2ccccc2)cn1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)28-13-12-22(31)29(15-14-28)20-17-30(19-8-6-5-7-9-19)23(27-20)18-10-11-21(33-4)26-16-18/h5-11,16-17H,12-15H2,1-4H3
InChIKeyGHDKQOMBMVZSNF-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 11454032) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID11454032
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nametert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cn2-c2ccccc2)cn1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)28-13-12-22(31)29(15-14-28)20-17-30(19-8-6-5-7-9-19)23(27-20)18-10-11-21(33-4)26-16-18/h5-11,16-17H,12-15H2,1-4H3
InChIKeyGHDKQOMBMVZSNF-UHFFFAOYSA-N
XLogP3.92
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-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

tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate
CID 11305807
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971835
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 142028865
tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67269055
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate (CID 11454032) is tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate is COc1ccc(-c2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cn2-c2ccccc2)cn1.
What is the InChIKey of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is GHDKQOMBMVZSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)28-13-12-22(31)29(15-14-28)20-17-30(19-8-6-5-7-9-19)23(27-20)18-10-11-21(33-4)26-16-18/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11454032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).