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-pyridin-2-ylethyl)piperazin-1-yl]methanone

C47H45Cl4N9O3 — CID 87544570

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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 87544570) has the molecular formula C47H45Cl4N9O3 and a molecular weight of 925.75 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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)piperazin-1-yl]methanone
• PubChem CID: 87544570
• Molecular Formula: C47H45Cl4N9O3
• Molecular Weight: 925.75 g/mol
• Exact Mass: 923.24
• 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-pyridin-2-ylethyl)piperazin-1-yl]methanone
• SMILES: O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(CCc2ccccn2)CC1
• InChI: InChI=1S/C26H28Cl2N6O.C21H17Cl2N3O2/c27-21-4-5-23(28)20(15-21)18-34-10-8-30-25-24(34)16-19(17-31-25)26(35)33-13-11-32(12-14-33)9-6-22-3-1-2-7-29-22;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/h1-5,7,15-17H,6,8-14,18H2,(H,30,31);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: XBQLZFOREGAZKO-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.75
LogP ≤ 5	9.40
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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 87544570) 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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)piperazin-1-yl]methanone is O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(CCc2ccccn2)CC1.

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-pyridin-2-ylethyl)piperazin-1-yl]methanone?

The InChIKey is XBQLZFOREGAZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O.C21H17Cl2N3O2/c27-21-4-5-23(28)20(15-21)18-34-10-8-30-25-24(34)16-19(17-31-25)26(35)33-13-11-32(12-14-33)9-6-22-3-1-2-7-29-22;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/h1-5,7,15-17H,6,8-14,18H2,(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-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 925.75 g/mol, XLogP of 9.40, 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-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87544570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).