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

C42H40Cl4N8O4 — CID 67091900

IUPAC1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESCC(=O)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H23Cl2N5O2.C21H17Cl2N3O2/c1-14(29)26-6-8-27(9-7-26)21(30)15-11-19-20(25-12-15)24-4-5-28(19)13-16-10-17(22)2-3-18(16)23;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/h2-3,10-12H,4-9,13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyBLGUSDAQCCJJBR-UHFFFAOYSA-N
MW862.65 g/mol
LogP8.31
Rot. Bonds7

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

1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 67091900) has the molecular formula C42H40Cl4N8O4 and a molecular weight of 862.65 g/mol. Its IUPAC name is 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID67091900
Molecular FormulaC42H40Cl4N8O4
Molecular Weight862.65 g/mol
Exact Mass860.19
IUPAC Name1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
SMILESCC(=O)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
InChIInChI=1S/C21H23Cl2N5O2.C21H17Cl2N3O2/c1-14(29)26-6-8-27(9-7-26)21(30)15-11-19-20(25-12-15)24-4-5-28(19)13-16-10-17(22)2-3-18(16)23;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/h2-3,10-12H,4-9,13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyBLGUSDAQCCJJBR-UHFFFAOYSA-N
XLogP8.31
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.65
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-[(4-chlorophenyl)methyl]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 87544018
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-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)methanone
CID 87544821
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]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 68705240
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-phenylbenzamide
CID 67092266
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2-pyridin-2-ylacetamide
CID 67092088
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;oxolane-2-carboxamide
CID 67091761
[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 58327899
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;2,3-dihydro-1H-indene-1-carboxamide
CID 68711706
1-[(2,5-dichlorophenyl)methyl]-N-phenyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxamide
CID 67091684
[4-[5-[(2,5-dichlorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 121478283
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 58327791
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58327946

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid (CID 67091900) is 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;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 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is CC(=O)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.
What is the InChIKey of 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is BLGUSDAQCCJJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2.C21H17Cl2N3O2/c1-14(29)26-6-8-27(9-7-26)21(30)15-11-19-20(25-12-15)24-4-5-28(19)13-16-10-17(22)2-3-18(16)23;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/h2-3,10-12H,4-9,13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28).
What are the key properties of 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid?
1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 862.65 g/mol, XLogP of 8.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 67091900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).