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

C47H42Cl4N8O4 — CID 87265046

IUPAC[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1ccccc1)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1
InChIInChI=1S/C26H25Cl2N5O2.C21H17Cl2N3O2/c27-21-6-7-22(28)20(14-21)17-33-9-8-29-24-23(33)15-19(16-30-24)26(35)32-12-10-31(11-13-32)25(34)18-4-2-1-3-5-18;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,29,30);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyXNVPDZYATOQRFN-UHFFFAOYSA-N
MW924.72 g/mol
LogP9.60
Rot. Bonds8

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

[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 87265046) has the molecular formula C47H42Cl4N8O4 and a molecular weight of 924.72 g/mol. Its IUPAC name is [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID87265046
Molecular FormulaC47H42Cl4N8O4
Molecular Weight924.72 g/mol
Exact Mass922.21
IUPAC Name[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1ccccc1)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1
InChIInChI=1S/C26H25Cl2N5O2.C21H17Cl2N3O2/c27-21-6-7-22(28)20(14-21)17-33-9-8-29-24-23(33)15-19(16-30-24)26(35)32-12-10-31(11-13-32)25(34)18-4-2-1-3-5-18;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,29,30);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyXNVPDZYATOQRFN-UHFFFAOYSA-N
XLogP9.60
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.72
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 87265046) is [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;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-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;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(c1ccccc1)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1.
What is the InChIKey of [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is XNVPDZYATOQRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2.C21H17Cl2N3O2/c27-21-6-7-22(28)20(14-21)17-33-9-8-29-24-23(33)15-19(16-30-24)26(35)32-12-10-31(11-13-32)25(34)18-4-2-1-3-5-18;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,29,30);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).
What are the key properties of [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 924.72 g/mol, XLogP of 9.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]-phenylmethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 87265046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).