3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane

C28H32ClN3O3 — CID 143550853

IUPAC3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane
SMILESCC.Cc1cn(CCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C26H26ClN3O3.C2H6/c1-18-15-29(25(33)30(23(18)31)24(32)19-6-3-2-4-7-19)13-5-12-28-16-21-14-26(21,17-28)20-8-10-22(27)11-9-20;1-2/h2-4,6-11,15,21H,5,12-14,16-17H2,1H3;1-2H3/t21-,26+;/m1./s1
InChIKeyFDAJNSUGJOSOFQ-YEVDRUJESA-N
MW494.04 g/mol
LogP4.35
Rot. Bonds6

About 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane

3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane (PubChem CID 143550853) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane
PubChem CID143550853
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane
SMILESCC.Cc1cn(CCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C26H26ClN3O3.C2H6/c1-18-15-29(25(33)30(23(18)31)24(32)19-6-3-2-4-7-19)13-5-12-28-16-21-14-26(21,17-28)20-8-10-22(27)11-9-20;1-2/h2-4,6-11,15,21H,5,12-14,16-17H2,1H3;1-2H3/t21-,26+;/m1./s1
InChIKeyFDAJNSUGJOSOFQ-YEVDRUJESA-N
XLogP4.35
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane with MolForge

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Related Compounds

3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
CID 71161127
3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione
CID 143550845
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999364
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 11737243
3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
CID 102022279
4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
CID 68698615
3-benzoyl-5-methyl-1-(2-propylpent-1-enyl)pyrimidine-2,4-dione
CID 10783355
tert-butyl (2S,4R)-2-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 56595393
5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 44627233
5-(4-fluoro-2-methylphenyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
CID 24757963
4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
CID 24752777
3-benzoyl-5-methyl-1-[(E)-2-phenylethenyl]pyrimidine-2,4-dione
CID 11995490

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane?
The IUPAC name of 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane (CID 143550853) is 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane.
What is the SMILES notation for 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane?
The canonical SMILES for 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane is CC.Cc1cn(CCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane?
The InChIKey is FDAJNSUGJOSOFQ-YEVDRUJESA-N. The full InChI is InChI=1S/C26H26ClN3O3.C2H6/c1-18-15-29(25(33)30(23(18)31)24(32)19-6-3-2-4-7-19)13-5-12-28-16-21-14-26(21,17-28)20-8-10-22(27)11-9-20;1-2/h2-4,6-11,15,21H,5,12-14,16-17H2,1H3;1-2H3/t21-,26+;/m1./s1.
What are the key properties of 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane?
3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane has a molecular weight of 494.04 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane is sourced from PubChem (CID 143550853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).