5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one

C25H39N3O2 — CID 175913039

IUPAC5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one
SMILESCC(C)COc1ccc(CN2CC3(CC3)CN(C3CCN(C(C)C)CC3)C2=O)cc1
InChIInChI=1S/C25H39N3O2/c1-19(2)16-30-23-7-5-21(6-8-23)15-27-17-25(11-12-25)18-28(24(27)29)22-9-13-26(14-10-22)20(3)4/h5-8,19-20,22H,9-18H2,1-4H3
InChIKeyLVAVYHFHFQJEFY-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.61
Rot. Bonds7

About 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one

5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one (PubChem CID 175913039) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one
PubChem CID175913039
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one
SMILESCC(C)COc1ccc(CN2CC3(CC3)CN(C3CCN(C(C)C)CC3)C2=O)cc1
InChIInChI=1S/C25H39N3O2/c1-19(2)16-30-23-7-5-21(6-8-23)15-27-17-25(11-12-25)18-28(24(27)29)22-9-13-26(14-10-22)20(3)4/h5-8,19-20,22H,9-18H2,1-4H3
InChIKeyLVAVYHFHFQJEFY-UHFFFAOYSA-N
XLogP4.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one?
The IUPAC name of 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one (CID 175913039) is 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one.
What is the SMILES notation for 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one?
The canonical SMILES for 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one is CC(C)COc1ccc(CN2CC3(CC3)CN(C3CCN(C(C)C)CC3)C2=O)cc1.
What is the InChIKey of 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one?
The InChIKey is LVAVYHFHFQJEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-19(2)16-30-23-7-5-21(6-8-23)15-27-17-25(11-12-25)18-28(24(27)29)22-9-13-26(14-10-22)20(3)4/h5-8,19-20,22H,9-18H2,1-4H3.
What are the key properties of 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one?
5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one has a molecular weight of 413.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one is sourced from PubChem (CID 175913039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).