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

C24H28N6O4 — CID 11305807

IUPACtert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-n2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cc2-c2ccccn2)cn1
InChIInChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)28-12-10-22(31)29(14-13-28)20-15-19(18-7-5-6-11-25-18)30(27-20)17-8-9-21(33-4)26-16-17/h5-9,11,15-16H,10,12-14H2,1-4H3
InChIKeySZQPLHKMAVHBBY-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.31
Rot. Bonds4

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

tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 11305807) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID11305807
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nametert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-n2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cc2-c2ccccn2)cn1
InChIInChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)28-12-10-22(31)29(14-13-28)20-15-19(18-7-5-6-11-25-18)30(27-20)17-8-9-21(33-4)26-16-17/h5-9,11,15-16H,10,12-14H2,1-4H3
InChIKeySZQPLHKMAVHBBY-UHFFFAOYSA-N
XLogP3.31
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1-phenylimidazol-4-yl]-5-oxo-1,4-diazepane-1-carboxylate
CID 11454032
[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 23090523
2-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazole-3-carbonyl]pyrazolidine-1-carboxylic acid
CID 141133524
[(3R)-3-fluoropiperidin-1-yl]-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]methanone
CID 59003558
4-[1-(6-methoxy-3-pyridinyl)-5-(4-methyl-2-pyridinyl)pyrazole-3-carbonyl]-1-methylpiperazin-2-one
CID 23090602
4-[1-(6-methoxy-3-pyridinyl)-5-(1-methylpyrazol-3-yl)pyrazole-3-carbonyl]-1-methylpiperazin-2-one
CID 59003677
[1-(6-methoxy-3-pyridinyl)-5-phenylpyrazol-3-yl]-piperidin-1-ylmethanone
CID 23090606
tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 157293243
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
1-(6-methoxy-3-pyridinyl)-5-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
CID 23090235
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate (CID 11305807) is tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate is COc1ccc(-n2nc(N3CCN(C(=O)OC(C)(C)C)CCC3=O)cc2-c2ccccn2)cn1.
What is the InChIKey of tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is SZQPLHKMAVHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-24(2,3)34-23(32)28-12-10-22(31)29(14-13-28)20-15-19(18-7-5-6-11-25-18)30(27-20)17-8-9-21(33-4)26-16-17/h5-9,11,15-16H,10,12-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11305807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).