2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C44H43ClN6O6 — CID 167160473

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167160473) has the molecular formula C44H43ClN6O6 and a molecular weight of 787.32 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167160473
• Molecular Formula: C44H43ClN6O6
• Molecular Weight: 787.32 g/mol
• Exact Mass: 786.29
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)ncc(=O)n3CCN(C)C)c1C
• InChI: InChI=1S/C44H43ClN6O6/c1-27-32(26-57-42-18-41(56-25-30-15-29(19-46)20-47-21-30)33(16-37(42)45)22-48-39(24-52)44(54)55)7-5-9-35(27)36-10-6-8-34(28(36)2)31-11-12-40-38(17-31)49-23-43(53)51(40)14-13-50(3)4/h5-12,15-18,20-21,23,39,48,52H,13-14,22,24-26H2,1-4H3,(H,54,55)
• InChIKey: KNRJPZWHVMKHBM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 162.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.32
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 167160473) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)ncc(=O)n3CCN(C)C)c1C.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is KNRJPZWHVMKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN6O6/c1-27-32(26-57-42-18-41(56-25-30-15-29(19-46)20-47-21-30)33(16-37(42)45)22-48-39(24-52)44(54)55)7-5-9-35(27)36-10-6-8-34(28(36)2)31-11-12-40-38(17-31)49-23-43(53)51(40)14-13-50(3)4/h5-12,15-18,20-21,23,39,48,52H,13-14,22,24-26H2,1-4H3,(H,54,55).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 787.32 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-[2-(dimethylamino)ethyl]-2-oxoquinoxalin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167160473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).