1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

C37H38N8O2 — CID 89300123

About 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 89300123) has the molecular formula C37H38N8O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 89300123
• Molecular Formula: C37H38N8O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.31
• IUPAC Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• SMILES: C=Cc1cnc2c(/C=C/c3cnc4c(-c5cc(N)c(N6CCN(C(=O)CCOC)[C@H](C)C6)nc5C5CC5)cccc4n3)cccc2n1
• InChI: InChI=1S/C37H38N8O2/c1-4-26-20-39-35-24(7-5-9-31(35)41-26)13-14-27-21-40-36-28(8-6-10-32(36)42-27)29-19-30(38)37(43-34(29)25-11-12-25)44-16-17-45(23(2)22-44)33(46)15-18-47-3/h4-10,13-14,19-21,23,25H,1,11-12,15-18,22,38H2,2-3H3/b14-13+/t23-/m1/s1
• InChIKey: FNSUJLAFXWFHTA-YAOQVBECSA-N
• XLogP: 5.98
• TPSA: 123.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (CID 89300123) is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

What is the SMILES notation for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The canonical SMILES for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is C=Cc1cnc2c(/C=C/c3cnc4c(-c5cc(N)c(N6CCN(C(=O)CCOC)[C@H](C)C6)nc5C5CC5)cccc4n3)cccc2n1.

What is the InChIKey of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The InChIKey is FNSUJLAFXWFHTA-YAOQVBECSA-N. The full InChI is InChI=1S/C37H38N8O2/c1-4-26-20-39-35-24(7-5-9-31(35)41-26)13-14-27-21-40-36-28(8-6-10-32(36)42-27)29-19-30(38)37(43-34(29)25-11-12-25)44-16-17-45(23(2)22-44)33(46)15-18-47-3/h4-10,13-14,19-21,23,25H,1,11-12,15-18,22,38H2,2-3H3/b14-13+/t23-/m1/s1.

What are the key properties of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 626.77 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 89300123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).