7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid

C56H62N6O8 — CID 159286518

IUPAC7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@@H](O)C3)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@H](O)C3)cc1
InChIInChI=1S/2C28H31N3O4/c2*1-18-8-12-20(13-9-18)25-26(21-14-10-19(2)11-15-21)30-27-22(29-25)17-23(32)28(35)31(27)16-6-4-3-5-7-24(33)34/h2*8-15,23,32H,3-7,16-17H2,1-2H3,(H,33,34)/t2*23-/m10/s1
InChIKeyKZOUYXJOMXTVCC-MLIKNUSNSA-N
MW947.15 g/mol
LogP9.43
Rot. Bonds18

About 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid

7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid (PubChem CID 159286518) has the molecular formula C56H62N6O8 and a molecular weight of 947.15 g/mol. Its IUPAC name is 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid
PubChem CID159286518
Molecular FormulaC56H62N6O8
Molecular Weight947.15 g/mol
Exact Mass946.46
IUPAC Name7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@@H](O)C3)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@H](O)C3)cc1
InChIInChI=1S/2C28H31N3O4/c2*1-18-8-12-20(13-9-18)25-26(21-14-10-19(2)11-15-21)30-27-22(29-25)17-23(32)28(35)31(27)16-6-4-3-5-7-24(33)34/h2*8-15,23,32H,3-7,16-17H2,1-2H3,(H,33,34)/t2*23-/m10/s1
InChIKeyKZOUYXJOMXTVCC-MLIKNUSNSA-N
XLogP9.43
TPSA207.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid?
The IUPAC name of 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid (CID 159286518) is 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid?
The canonical SMILES for 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid is Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@@H](O)C3)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)C(=O)[C@H](O)C3)cc1.
What is the InChIKey of 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid?
The InChIKey is KZOUYXJOMXTVCC-MLIKNUSNSA-N. The full InChI is InChI=1S/2C28H31N3O4/c2*1-18-8-12-20(13-9-18)25-26(21-14-10-19(2)11-15-21)30-27-22(29-25)17-23(32)28(35)31(27)16-6-4-3-5-7-24(33)34/h2*8-15,23,32H,3-7,16-17H2,1-2H3,(H,33,34)/t2*23-/m10/s1.
What are the key properties of 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid?
7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid has a molecular weight of 947.15 g/mol, XLogP of 9.43, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7S)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid;7-[(7R)-7-hydroxy-2,3-bis(4-methylphenyl)-6-oxo-7,8-dihydropyrido[2,3-b]pyrazin-5-yl]heptanoic acid is sourced from PubChem (CID 159286518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).