5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide

C94H91Cl5FN13O4 — CID 87586961

About 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide

5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide (PubChem CID 87586961) has the molecular formula C94H91Cl5FN13O4 and a molecular weight of 1663.11 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide.

Molecular Properties

• Compound Name: 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide
• PubChem CID: 87586961
• Molecular Formula: C94H91Cl5FN13O4
• Molecular Weight: 1663.11 g/mol
• Exact Mass: 1659.57
• IUPAC Name: 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide
• SMILES: O=C(NCCc1ccccc1)C(N1CCn2cccc2C1c1ccc(Cl)cc1)C(C(=O)NCCc1ccccc1)(N1CCn2cccc2C1c1ccccc1Cl)C(C(=O)NCc1ccc(F)cc1)(C(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCn2cccc2C1c1ccccc1Cl)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C94H91Cl5FN13O4/c95-71-37-34-69(35-38-71)83-79-28-14-46-105(79)54-58-110(83)87(89(114)101-44-42-65-18-4-1-5-19-65)93(91(116)102-45-43-66-20-6-2-7-21-66,113-61-57-108-49-17-31-82(108)86(113)74-25-11-13-27-76(74)97)94(92(117)103-63-67-32-39-72(100)40-33-67,112-60-56-107-48-15-29-80(107)84(112)70-36-41-77(98)78(99)62-70)88(90(115)109-52-50-104(51-53-109)64-68-22-8-3-9-23-68)111-59-55-106-47-16-30-81(106)85(111)73-24-10-12-26-75(73)96/h1-41,46-49,62,83-88H,42-45,50-61,63-64H2,(H,101,114)(H,102,116)(H,103,117)
• InChIKey: OJDAMABGLSIHFY-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.11
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide?

The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide (CID 87586961) is 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide.

What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide?

The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide is O=C(NCCc1ccccc1)C(N1CCn2cccc2C1c1ccc(Cl)cc1)C(C(=O)NCCc1ccccc1)(N1CCn2cccc2C1c1ccccc1Cl)C(C(=O)NCc1ccc(F)cc1)(C(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCn2cccc2C1c1ccccc1Cl)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide?

The InChIKey is OJDAMABGLSIHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H91Cl5FN13O4/c95-71-37-34-69(35-38-71)83-79-28-14-46-105(79)54-58-110(83)87(89(114)101-44-42-65-18-4-1-5-19-65)93(91(116)102-45-43-66-20-6-2-7-21-66,113-61-57-108-49-17-31-82(108)86(113)74-25-11-13-27-76(74)97)94(92(117)103-63-67-32-39-72(100)40-33-67,112-60-56-107-48-15-29-80(107)84(112)70-36-41-77(98)78(99)62-70)88(90(115)109-52-50-104(51-53-109)64-68-22-8-3-9-23-68)111-59-55-106-47-16-30-81(106)85(111)73-24-10-12-26-75(73)96/h1-41,46-49,62,83-88H,42-45,50-61,63-64H2,(H,101,114)(H,102,116)(H,103,117).

What are the key properties of 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide?

5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide has a molecular weight of 1663.11 g/mol, XLogP of 15.61, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzylpiperazin-1-yl)-2,4-bis[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-N-[(4-fluorophenyl)methyl]-5-oxo-1-N,2-N-bis(2-phenylethyl)pentane-1,2,3-tricarboxamide is sourced from PubChem (CID 87586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).