tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate

C17H28N4O2 — CID 66930855

IUPACtert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(C3CCNCC3)nc2CC1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-10-6-13-12-21(19-15(13)7-11-20)14-4-8-18-9-5-14/h12,14,18H,4-11H2,1-3H3
InChIKeyDAZPEMJSUKJYBU-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate

tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 66930855) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID66930855
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(C3CCNCC3)nc2CC1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-10-6-13-12-21(19-15(13)7-11-20)14-4-8-18-9-5-14/h12,14,18H,4-11H2,1-3H3
InChIKeyDAZPEMJSUKJYBU-UHFFFAOYSA-N
XLogP2.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (CID 66930855) is tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cn(C3CCNCC3)nc2CC1.
What is the InChIKey of tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is DAZPEMJSUKJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-10-6-13-12-21(19-15(13)7-11-20)14-4-8-18-9-5-14/h12,14,18H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-piperidin-4-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 66930855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).