phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone

C21H26N4O — CID 73220491

IUPACphenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
SMILESO=C(c1ccccc1)N1c2ncnn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C21H26N4O/c26-19(16-9-3-1-4-10-16)24-18-12-6-5-11-17(18)21(13-7-2-8-14-21)25-20(24)22-15-23-25/h1,3-4,9-10,15,17-18H,2,5-8,11-14H2
InChIKeyXXKYTTFHJSCNJL-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.16
Rot. Bonds1

About phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone

phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone (PubChem CID 73220491) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone.

Molecular Properties

Compound Namephenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
PubChem CID73220491
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Namephenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
SMILESO=C(c1ccccc1)N1c2ncnn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C21H26N4O/c26-19(16-9-3-1-4-10-16)24-18-12-6-5-11-17(18)21(13-7-2-8-14-21)25-20(24)22-15-23-25/h1,3-4,9-10,15,17-18H,2,5-8,11-14H2
InChIKeyXXKYTTFHJSCNJL-UHFFFAOYSA-N
XLogP4.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The IUPAC name of phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone (CID 73220491) is phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone.
What is the SMILES notation for phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The canonical SMILES for phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone is O=C(c1ccccc1)N1c2ncnn2C2(CCCCC2)C2CCCCC21.
What is the InChIKey of phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The InChIKey is XXKYTTFHJSCNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-19(16-9-3-1-4-10-16)24-18-12-6-5-11-17(18)21(13-7-2-8-14-21)25-20(24)22-15-23-25/h1,3-4,9-10,15,17-18H,2,5-8,11-14H2.
What are the key properties of phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone has a molecular weight of 350.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone is sourced from PubChem (CID 73220491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).