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-pyrazin-2-ylpiperazin-1-yl)methanone

C44H40Cl4N10O3 — CID 68710193

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-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C23H23Cl2N7O.C21H17Cl2N3O2/c24-18-1-2-19(25)17(11-18)15-32-6-5-28-22-20(32)12-16(13-29-22)23(33)31-9-7-30(8-10-31)21-14-26-3-4-27-21;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/h1-4,11-14H,5-10,15H2,(H,28,29);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyAXWXRUGDKHUWKL-UHFFFAOYSA-N
MW898.68 g/mol
LogP8.76
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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 68710193) has the molecular formula C44H40Cl4N10O3 and a molecular weight of 898.68 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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID68710193
Molecular FormulaC44H40Cl4N10O3
Molecular Weight898.68 g/mol
Exact Mass896.20
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-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C23H23Cl2N7O.C21H17Cl2N3O2/c24-18-1-2-19(25)17(11-18)15-32-6-5-28-22-20(32)12-16(13-29-22)23(33)31-9-7-30(8-10-31)21-14-26-3-4-27-21;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/h1-4,11-14H,5-10,15H2,(H,28,29);1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28)
InChIKeyAXWXRUGDKHUWKL-UHFFFAOYSA-N
XLogP8.76
TPSA142.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.68
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-1-yl)methanone (CID 68710193) 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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-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(c2cnccn2)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-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is AXWXRUGDKHUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O.C21H17Cl2N3O2/c24-18-1-2-19(25)17(11-18)15-32-6-5-28-22-20(32)12-16(13-29-22)23(33)31-9-7-30(8-10-31)21-14-26-3-4-27-21;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/h1-4,11-14H,5-10,15H2,(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-pyrazin-2-ylpiperazin-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-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 898.68 g/mol, XLogP of 8.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 68710193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).