6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole

C21H30N2O — CID 138554049

IUPAC6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3(C)CC4(CCCC4)CN3)oc2C=C1
InChIInChI=1S/C21H30N2O/c1-15(2)19(3)11-7-16-17(8-12-19)24-18(23-16)20(4)13-21(14-22-20)9-5-6-10-21/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3
InChIKeyOSFRDIUAVQRFGT-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.15
Rot. Bonds2

About 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole

6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole (PubChem CID 138554049) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole
PubChem CID138554049
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3(C)CC4(CCCC4)CN3)oc2C=C1
InChIInChI=1S/C21H30N2O/c1-15(2)19(3)11-7-16-17(8-12-19)24-18(23-16)20(4)13-21(14-22-20)9-5-6-10-21/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3
InChIKeyOSFRDIUAVQRFGT-UHFFFAOYSA-N
XLogP5.15
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The IUPAC name of 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole (CID 138554049) is 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole.
What is the SMILES notation for 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The canonical SMILES for 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole is CC(C)C1(C)C=Cc2nc(C3(C)CC4(CCCC4)CN3)oc2C=C1.
What is the InChIKey of 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The InChIKey is OSFRDIUAVQRFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15(2)19(3)11-7-16-17(8-12-19)24-18(23-16)20(4)13-21(14-22-20)9-5-6-10-21/h7-8,11-12,15,22H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole?
6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole has a molecular weight of 326.48 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methyl-2-azaspiro[4.4]nonan-3-yl)-6-propan-2-ylcyclohepta[d][1,3]oxazole is sourced from PubChem (CID 138554049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).