2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one

C25H25ClN4O3 — CID 136964766

IUPAC2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one
SMILESCOC1CCC2(CC1)CN(Cc1ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c1)C2=O
InChIInChI=1S/C25H25ClN4O3/c1-33-18-9-11-25(12-10-18)15-30(23(25)31)14-16-7-8-20(26)19(13-16)22-27-21(28-24(32)29-22)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,27,28,29,32)
InChIKeyIUUMAFUVFZXXTI-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one

2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one (PubChem CID 136964766) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one
PubChem CID136964766
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one
SMILESCOC1CCC2(CC1)CN(Cc1ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c1)C2=O
InChIInChI=1S/C25H25ClN4O3/c1-33-18-9-11-25(12-10-18)15-30(23(25)31)14-16-7-8-20(26)19(13-16)22-27-21(28-24(32)29-22)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,27,28,29,32)
InChIKeyIUUMAFUVFZXXTI-UHFFFAOYSA-N
XLogP4.07
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one?
The IUPAC name of 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one (CID 136964766) is 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one is COC1CCC2(CC1)CN(Cc1ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c1)C2=O.
What is the InChIKey of 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one?
The InChIKey is IUUMAFUVFZXXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-33-18-9-11-25(12-10-18)15-30(23(25)31)14-16-7-8-20(26)19(13-16)22-27-21(28-24(32)29-22)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,27,28,29,32).
What are the key properties of 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one?
2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one has a molecular weight of 464.95 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 136964766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).