3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide

C21H26N4O2 — CID 167796725

IUPAC3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1)N1CC2(CCC2)C1C1CCOCC1
InChIInChI=1S/C21H26N4O2/c26-20(23-17-3-5-18(6-4-17)25-12-2-11-22-25)24-15-21(9-1-10-21)19(24)16-7-13-27-14-8-16/h2-6,11-12,16,19H,1,7-10,13-15H2,(H,23,26)
InChIKeyANSVGFPHTCHJKQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.69
Rot. Bonds3

About 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide

3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 167796725) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide
PubChem CID167796725
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1)N1CC2(CCC2)C1C1CCOCC1
InChIInChI=1S/C21H26N4O2/c26-20(23-17-3-5-18(6-4-17)25-12-2-11-22-25)24-15-21(9-1-10-21)19(24)16-7-13-27-14-8-16/h2-6,11-12,16,19H,1,7-10,13-15H2,(H,23,26)
InChIKeyANSVGFPHTCHJKQ-UHFFFAOYSA-N
XLogP3.69
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide?
The IUPAC name of 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide (CID 167796725) is 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide?
The canonical SMILES for 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide is O=C(Nc1ccc(-n2cccn2)cc1)N1CC2(CCC2)C1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide?
The InChIKey is ANSVGFPHTCHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(23-17-3-5-18(6-4-17)25-12-2-11-22-25)24-15-21(9-1-10-21)19(24)16-7-13-27-14-8-16/h2-6,11-12,16,19H,1,7-10,13-15H2,(H,23,26).
What are the key properties of 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide?
3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-N-(4-pyrazol-1-ylphenyl)-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 167796725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).