1-[(1R,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]-2-methoxy-3-phenylpropan-1-one

C37H42Cl2N4O4 — CID 54305320

About 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one

1-[(1R,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]-2-methoxy-3-phenylpropan-1-one (PubChem CID 54305320) has the molecular formula C37H42Cl2N4O4 and a molecular weight of 677.67 g/mol. Its IUPAC name is 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one
• PubChem CID: 54305320
• Molecular Formula: C37H42Cl2N4O4
• Molecular Weight: 677.67 g/mol
• Exact Mass: 676.26
• IUPAC Name: 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one
• SMILES: COC(Cc1ccccc1)C(=O)N1C[C@@H]2C[C@@H]1CN2CCC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C37H42Cl2N4O4/c1-24-15-25(2)17-28(16-24)36(45)41-13-14-42(33(23-41)27-9-10-31(38)32(39)19-27)35(44)11-12-40-21-30-20-29(40)22-43(30)37(46)34(47-3)18-26-7-5-4-6-8-26/h4-10,15-17,19,29-30,33-34H,11-14,18,20-23H2,1-3H3/t29-,30+,33-,34?/m0/s1
• InChIKey: SHBRVUWXCMYDQB-YWCZSCKXSA-N
• XLogP: 5.57
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one?

The IUPAC name of 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one (CID 54305320) is 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one.

What is the SMILES notation for 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one?

The canonical SMILES for 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one is COC(Cc1ccccc1)C(=O)N1C[C@@H]2C[C@@H]1CN2CCC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one?

The InChIKey is SHBRVUWXCMYDQB-YWCZSCKXSA-N. The full InChI is InChI=1S/C37H42Cl2N4O4/c1-24-15-25(2)17-28(16-24)36(45)41-13-14-42(33(23-41)27-9-10-31(38)32(39)19-27)35(44)11-12-40-21-30-20-29(40)22-43(30)37(46)34(47-3)18-26-7-5-4-6-8-26/h4-10,15-17,19,29-30,33-34H,11-14,18,20-23H2,1-3H3/t29-,30+,33-,34?/m0/s1.

What are the key properties of 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one?

1-[(1R,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]-2-methoxy-3-phenylpropan-1-one has a molecular weight of 677.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,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]-2-methoxy-3-phenylpropan-1-one is sourced from PubChem (CID 54305320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).