[4-(cyclohexylmethyl)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

C47H50Cl4N8O3 — CID 87544764

About [4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 87544764) has the molecular formula C47H50Cl4N8O3 and a molecular weight of 916.78 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)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-(cyclohexylmethyl)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: 87544764
• Molecular Formula: C47H50Cl4N8O3
• Molecular Weight: 916.78 g/mol
• Exact Mass: 914.28
• IUPAC Name: [4-(cyclohexylmethyl)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(CC2CCCCC2)CC1
• InChI: InChI=1S/C26H33Cl2N5O.C21H17Cl2N3O2/c27-22-6-7-23(28)21(14-22)18-33-9-8-29-25-24(33)15-20(16-30-25)26(34)32-12-10-31(11-13-32)17-19-4-2-1-3-5-19;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/h6-7,14-16,19H,1-5,8-13,17-18H2,(H,29,30);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
• InChIKey: ZNWWHDIRJPRPNR-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.78
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 87544764) is [4-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)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(CC2CCCCC2)CC1.

What is the InChIKey of [4-(cyclohexylmethyl)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 ZNWWHDIRJPRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N5O.C21H17Cl2N3O2/c27-22-6-7-23(28)21(14-22)18-33-9-8-29-25-24(33)15-20(16-30-25)26(34)32-12-10-31(11-13-32)17-19-4-2-1-3-5-19;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/h6-7,14-16,19H,1-5,8-13,17-18H2,(H,29,30);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).

What are the key properties of [4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 916.78 g/mol, XLogP of 10.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclohexylmethyl)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 87544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).