[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid

C47H43Cl5N8O3 — CID 87544018

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 87544018) has the molecular formula C47H43Cl5N8O3 and a molecular weight of 945.18 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
• PubChem CID: 87544018
• Molecular Formula: C47H43Cl5N8O3
• Molecular Weight: 945.18 g/mol
• Exact Mass: 942.19
• IUPAC Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H26Cl3N5O.C21H17Cl2N3O2/c27-21-3-1-18(2-4-21)16-32-9-11-33(12-10-32)26(35)19-14-24-25(31-15-19)30-7-8-34(24)17-20-13-22(28)5-6-23(20)29;22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28/h1-6,13-15H,7-12,16-17H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: AJHKPIHIDNERCW-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.18
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 87544018) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

The InChIKey is AJHKPIHIDNERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N5O.C21H17Cl2N3O2/c27-21-3-1-18(2-4-21)16-32-9-11-33(12-10-32)26(35)19-14-24-25(31-15-19)30-7-8-34(24)17-20-13-22(28)5-6-23(20)29;22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28/h1-6,13-15H,7-12,16-17H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).

What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 945.18 g/mol, XLogP of 10.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]methanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 87544018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).