1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone

C41H40Cl2N4O2 — CID 89376985

About 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone

1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 89376985) has the molecular formula C41H40Cl2N4O2 and a molecular weight of 691.70 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone
• PubChem CID: 89376985
• Molecular Formula: C41H40Cl2N4O2
• Molecular Weight: 691.70 g/mol
• Exact Mass: 690.25
• IUPAC Name: 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone
• SMILES: C=C(N)NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C41H40Cl2N4O2/c1-28(44)45-20-8-15-36-26-46(40(48)23-30-16-17-31-11-5-6-12-32(31)21-30)37(22-29-9-3-2-4-10-29)27-47(36)41(49)35-14-7-13-33(24-35)34-18-19-38(42)39(43)25-34/h2-7,9-14,16-19,21,24-25,36-37,45H,1,8,15,20,22-23,26-27,44H2/t36-,37+/m0/s1
• InChIKey: AJAYPEIGROAHLX-PQQNNWGCSA-N
• XLogP: 8.12
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone?

The IUPAC name of 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone (CID 89376985) is 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone.

What is the SMILES notation for 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone?

The canonical SMILES for 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone is C=C(N)NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone?

The InChIKey is AJAYPEIGROAHLX-PQQNNWGCSA-N. The full InChI is InChI=1S/C41H40Cl2N4O2/c1-28(44)45-20-8-15-36-26-46(40(48)23-30-16-17-31-11-5-6-12-32(31)21-30)37(22-29-9-3-2-4-10-29)27-47(36)41(49)35-14-7-13-33(24-35)34-18-19-38(42)39(43)25-34/h2-7,9-14,16-19,21,24-25,36-37,45H,1,8,15,20,22-23,26-27,44H2/t36-,37+/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone?

1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 691.70 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[3-(1-aminoethenylamino)propyl]-2-benzyl-4-[3-(3,4-dichlorophenyl)benzoyl]piperazin-1-yl]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 89376985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).