1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one

C36H40Cl2N4O4 — CID 10305146

IUPAC1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3CC4CC3CN4C(=O)C(O)Cc3ccccc3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C36H40Cl2N4O4/c1-23-14-24(2)16-27(15-23)35(45)40-12-13-41(32(22-40)26-8-9-30(37)31(38)18-26)34(44)10-11-39-20-29-19-28(39)21-42(29)36(46)33(43)17-25-6-4-3-5-7-25/h3-9,14-16,18,28-29,32-33,43H,10-13,17,19-22H2,1-2H3
InChIKeySIQQUDQQZVURDK-UHFFFAOYSA-N
MW663.65 g/mol
LogP4.91
Rot. Bonds8

About 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one

1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one (PubChem CID 10305146) has the molecular formula C36H40Cl2N4O4 and a molecular weight of 663.65 g/mol. Its IUPAC name is 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one
PubChem CID10305146
Molecular FormulaC36H40Cl2N4O4
Molecular Weight663.65 g/mol
Exact Mass662.24
IUPAC Name1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3CC4CC3CN4C(=O)C(O)Cc3ccccc3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C36H40Cl2N4O4/c1-23-14-24(2)16-27(15-23)35(45)40-12-13-41(32(22-40)26-8-9-30(37)31(38)18-26)34(44)10-11-39-20-29-19-28(39)21-42(29)36(46)33(43)17-25-6-4-3-5-7-25/h3-9,14-16,18,28-29,32-33,43H,10-13,17,19-22H2,1-2H3
InChIKeySIQQUDQQZVURDK-UHFFFAOYSA-N
XLogP4.91
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one?
The IUPAC name of 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one (CID 10305146) is 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3CC4CC3CN4C(=O)C(O)Cc3ccccc3)C(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one?
The InChIKey is SIQQUDQQZVURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2N4O4/c1-23-14-24(2)16-27(15-23)35(45)40-12-13-41(32(22-40)26-8-9-30(37)31(38)18-26)34(44)10-11-39-20-29-19-28(39)21-42(29)36(46)33(43)17-25-6-4-3-5-7-25/h3-9,14-16,18,28-29,32-33,43H,10-13,17,19-22H2,1-2H3.
What are the key properties of 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one?
1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one has a molecular weight of 663.65 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 10305146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).