2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C28H36N2O2 — CID 59138228

IUPAC2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(O)c2)cc1
InChIInChI=1S/C28H36N2O2/c1-4-5-8-26-29-28(15-6-7-16-28)27(32)30(26)19-21-9-11-22(12-10-21)23-13-14-24(17-20(2)3)25(31)18-23/h9-14,18,20,31H,4-8,15-17,19H2,1-3H3
InChIKeyAZJPDPUKPKAYQQ-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.50
Rot. Bonds8

About 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 59138228) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID59138228
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(O)c2)cc1
InChIInChI=1S/C28H36N2O2/c1-4-5-8-26-29-28(15-6-7-16-28)27(32)30(26)19-21-9-11-22(12-10-21)23-13-14-24(17-20(2)3)25(31)18-23/h9-14,18,20,31H,4-8,15-17,19H2,1-3H3
InChIKeyAZJPDPUKPKAYQQ-UHFFFAOYSA-N
XLogP6.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 59138228) is 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(O)c2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is AZJPDPUKPKAYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-4-5-8-26-29-28(15-6-7-16-28)27(32)30(26)19-21-9-11-22(12-10-21)23-13-14-24(17-20(2)3)25(31)18-23/h9-14,18,20,31H,4-8,15-17,19H2,1-3H3.
What are the key properties of 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 432.61 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 59138228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).