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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone

C50H45Cl4N9O3 — CID 87544002

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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 87544002) has the molecular formula C50H45Cl4N9O3 and a molecular weight of 961.78 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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 87544002
• Molecular Formula: C50H45Cl4N9O3
• Molecular Weight: 961.78 g/mol
• Exact Mass: 959.24
• 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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1cc(N2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)c2ccccc2n1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
• InChI: InChI=1S/C29H28Cl2N6O.C21H17Cl2N3O2/c1-19-14-26(23-4-2-3-5-25(23)34-19)35-10-12-36(13-11-35)29(38)20-16-27-28(33-17-20)32-8-9-37(27)18-21-15-22(30)6-7-24(21)31;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/h2-7,14-17H,8-13,18H2,1H3,(H,32,33);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: BGYBZBZZCGLAGU-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.78
LogP ≤ 5	10.83
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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone (CID 87544002) 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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)c2ccccc2n1.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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone?

The InChIKey is BGYBZBZZCGLAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N6O.C21H17Cl2N3O2/c1-19-14-26(23-4-2-3-5-25(23)34-19)35-10-12-36(13-11-35)29(38)20-16-27-28(33-17-20)32-8-9-37(27)18-21-15-22(30)6-7-24(21)31;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/h2-7,14-17H,8-13,18H2,1H3,(H,32,33);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-(2-methylquinolin-4-yl)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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 961.78 g/mol, XLogP of 10.83, 8 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-(2-methylquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 87544002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).