2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile

C38H41Cl2N5O4 — CID 18393118

IUPAC2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](Cc3ccccc3)OCC#N)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C38H41Cl2N5O4/c1-25-16-26(2)18-29(17-25)37(47)43-13-14-44(34(24-43)28-8-9-32(39)33(40)20-28)36(46)10-12-42-22-31-21-30(42)23-45(31)38(48)35(49-15-11-41)19-27-6-4-3-5-7-27/h3-9,16-18,20,30-31,34-35H,10,12-15,19,21-24H2,1-2H3/t30-,31-,34-,35+/m0/s1
InChIKeyVYIAGOZZJSFQHY-FRFRELFKSA-N
MW702.68 g/mol
LogP5.46
Rot. Bonds10

About 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile

2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile (PubChem CID 18393118) has the molecular formula C38H41Cl2N5O4 and a molecular weight of 702.68 g/mol. Its IUPAC name is 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile
PubChem CID18393118
Molecular FormulaC38H41Cl2N5O4
Molecular Weight702.68 g/mol
Exact Mass701.25
IUPAC Name2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](Cc3ccccc3)OCC#N)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C38H41Cl2N5O4/c1-25-16-26(2)18-29(17-25)37(47)43-13-14-44(34(24-43)28-8-9-32(39)33(40)20-28)36(46)10-12-42-22-31-21-30(42)23-45(31)38(48)35(49-15-11-41)19-27-6-4-3-5-7-27/h3-9,16-18,20,30-31,34-35H,10,12-15,19,21-24H2,1-2H3/t30-,31-,34-,35+/m0/s1
InChIKeyVYIAGOZZJSFQHY-FRFRELFKSA-N
XLogP5.46
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile?
The IUPAC name of 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile (CID 18393118) is 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CCN3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](Cc3ccccc3)OCC#N)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile?
The InChIKey is VYIAGOZZJSFQHY-FRFRELFKSA-N. The full InChI is InChI=1S/C38H41Cl2N5O4/c1-25-16-26(2)18-29(17-25)37(47)43-13-14-44(34(24-43)28-8-9-32(39)33(40)20-28)36(46)10-12-42-22-31-21-30(42)23-45(31)38(48)35(49-15-11-41)19-27-6-4-3-5-7-27/h3-9,16-18,20,30-31,34-35H,10,12-15,19,21-24H2,1-2H3/t30-,31-,34-,35+/m0/s1.
What are the key properties of 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile?
2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile has a molecular weight of 702.68 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(1S,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]oxyacetonitrile is sourced from PubChem (CID 18393118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).