tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate

C26H26F2N4O3 — CID 167521736

IUPACtert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CN3C(=O)OC(C)(C)C)CC(F)(F)C4)c12
InChIInChI=1S/C26H26F2N4O3/c1-5-16-7-6-8-17-11-30-12-18(21(16)17)19(10-29)31-22(33)20-9-25(13-26(27,28)14-25)15-32(20)23(34)35-24(2,3)4/h1,6-8,11-12,19-20H,9,13-15H2,2-4H3,(H,31,33)
InChIKeyWOFJZBUIAHTARC-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 167521736) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID167521736
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate
SMILESC#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CN3C(=O)OC(C)(C)C)CC(F)(F)C4)c12
InChIInChI=1S/C26H26F2N4O3/c1-5-16-7-6-8-17-11-30-12-18(21(16)17)19(10-29)31-22(33)20-9-25(13-26(27,28)14-25)15-32(20)23(34)35-24(2,3)4/h1,6-8,11-12,19-20H,9,13-15H2,2-4H3,(H,31,33)
InChIKeyWOFJZBUIAHTARC-UHFFFAOYSA-N
XLogP4.32
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate (CID 167521736) is tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate is C#Cc1cccc2cncc(C(C#N)NC(=O)C3CC4(CN3C(=O)OC(C)(C)C)CC(F)(F)C4)c12.
What is the InChIKey of tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is WOFJZBUIAHTARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-5-16-7-6-8-17-11-30-12-18(21(16)17)19(10-29)31-22(33)20-9-25(13-26(27,28)14-25)15-32(20)23(34)35-24(2,3)4/h1,6-8,11-12,19-20H,9,13-15H2,2-4H3,(H,31,33).
What are the key properties of tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 167521736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).