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-phenylpiperazin-1-yl)methanone

C46H42Cl4N8O3 — CID 68707754

IUPAC2-[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-phenylpiperazin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25Cl2N5O.C21H17Cl2N3O2/c26-20-6-7-22(27)19(14-20)17-32-9-8-28-24-23(32)15-18(16-29-24)25(33)31-12-10-30(11-13-31)21-4-2-1-3-5-21;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/h1-7,14-16H,8-13,17H2,(H,28,29);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyTZJKRTAVTOMIOK-UHFFFAOYSA-N
MW896.71 g/mol
LogP9.97
Rot. Bonds8

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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone (PubChem CID 68707754) has the molecular formula C46H42Cl4N8O3 and a molecular weight of 896.71 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-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2-[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-phenylpiperazin-1-yl)methanone
PubChem CID68707754
Molecular FormulaC46H42Cl4N8O3
Molecular Weight896.71 g/mol
Exact Mass894.21
IUPAC Name2-[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-phenylpiperazin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H25Cl2N5O.C21H17Cl2N3O2/c26-20-6-7-22(27)19(14-20)17-32-9-8-28-24-23(32)15-18(16-29-24)25(33)31-12-10-30(11-13-31)21-4-2-1-3-5-21;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/h1-7,14-16H,8-13,17H2,(H,28,29);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyTZJKRTAVTOMIOK-UHFFFAOYSA-N
XLogP9.97
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.71
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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-phenylpiperazin-1-yl)methanone with MolForge

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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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone (CID 68707754) 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-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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(c2ccccc2)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-phenylpiperazin-1-yl)methanone?
The InChIKey is TZJKRTAVTOMIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O.C21H17Cl2N3O2/c26-20-6-7-22(27)19(14-20)17-32-9-8-28-24-23(32)15-18(16-29-24)25(33)31-12-10-30(11-13-31)21-4-2-1-3-5-21;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/h1-7,14-16H,8-13,17H2,(H,28,29);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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone has a molecular weight of 896.71 g/mol, XLogP of 9.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 68707754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).