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

C48H46Cl4N8O4 — CID 87544540

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 87544540) has the molecular formula C48H46Cl4N8O4 and a molecular weight of 940.76 g/mol. Its IUPAC name is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 87544540
• Molecular Formula: C48H46Cl4N8O4
• Molecular Weight: 940.76 g/mol
• Exact Mass: 938.24
• IUPAC Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(CN2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
• InChI: InChI=1S/C27H29Cl2N5O2.C21H17Cl2N3O2/c1-36-23-5-2-19(3-6-23)17-32-10-12-33(13-11-32)27(35)20-15-25-26(31-16-20)30-8-9-34(25)18-21-14-22(28)4-7-24(21)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/h2-7,14-16H,8-13,17-18H2,1H3,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: MURZMMRVKMLZDP-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.76
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 87544540) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.

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

The InChIKey is MURZMMRVKMLZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2.C21H17Cl2N3O2/c1-36-23-5-2-19(3-6-23)17-32-10-12-33(13-11-32)27(35)20-15-25-26(31-16-20)30-8-9-34(25)18-21-14-22(28)4-7-24(21)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/h2-7,14-16H,8-13,17-18H2,1H3,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).

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

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 940.76 g/mol, XLogP of 9.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87544540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).