8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H31N3O2 — CID 157224252

IUPAC8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C25H31N3O2/c1-19-7-6-8-21(15-19)23(29)16-20(2)17-27-13-11-25(12-14-27)24(30)26-18-28(25)22-9-4-3-5-10-22/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyOPZDIRISPQYMMW-HXUWFJFHSA-N
MW405.54 g/mol
LogP3.63
Rot. Bonds6

About 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 157224252) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID157224252
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C25H31N3O2/c1-19-7-6-8-21(15-19)23(29)16-20(2)17-27-13-11-25(12-14-27)24(30)26-18-28(25)22-9-4-3-5-10-22/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyOPZDIRISPQYMMW-HXUWFJFHSA-N
XLogP3.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
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CID 21428878
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277
8-(5-methyl-2,3-dihydro-1H-inden-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18782349
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid
CID 56593071
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-[(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 154138301
8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 157224254
(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
CID 45109158
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301
8-(naphthalene-2-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156925

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 157224252) is 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1.
What is the InChIKey of 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is OPZDIRISPQYMMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-7-6-8-21(15-19)23(29)16-20(2)17-27-13-11-25(12-14-27)24(30)26-18-28(25)22-9-4-3-5-10-22/h3-10,15,20H,11-14,16-18H2,1-2H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 405.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-methyl-4-(3-methylphenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 157224252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).