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

C22H30N4O2 — CID 73220477

IUPAC1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one
SMILESCCCC(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C22H30N4O2/c1-2-9-19(27)25-17-11-5-4-10-16(17)22(13-6-3-7-14-22)26-21(25)23-20(24-26)18-12-8-15-28-18/h8,12,15-17H,2-7,9-11,13-14H2,1H3
InChIKeyWPVCVEYAZWCIDZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.90
Rot. Bonds3

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

1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one (PubChem CID 73220477) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one
PubChem CID73220477
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one
SMILESCCCC(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C22H30N4O2/c1-2-9-19(27)25-17-11-5-4-10-16(17)22(13-6-3-7-14-22)26-21(25)23-20(24-26)18-12-8-15-28-18/h8,12,15-17H,2-7,9-11,13-14H2,1H3
InChIKeyWPVCVEYAZWCIDZ-UHFFFAOYSA-N
XLogP4.90
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one?
The IUPAC name of 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one (CID 73220477) is 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one.
What is the SMILES notation for 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one?
The canonical SMILES for 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one is CCCC(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)C2CCCCC21.
What is the InChIKey of 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one?
The InChIKey is WPVCVEYAZWCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-2-9-19(27)25-17-11-5-4-10-16(17)22(13-6-3-7-14-22)26-21(25)23-20(24-26)18-12-8-15-28-18/h8,12,15-17H,2-7,9-11,13-14H2,1H3.
What are the key properties of 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one?
1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one has a molecular weight of 382.51 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one is sourced from PubChem (CID 73220477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).