N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C37H40N6O5S — CID 6680317

About N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 6680317) has the molecular formula C37H40N6O5S and a molecular weight of 680.83 g/mol. Its IUPAC name is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 6680317
• Molecular Formula: C37H40N6O5S
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.28
• IUPAC Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: C[C@H]1[C@@H](CN2CCN(c3ncccn3)CC2)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C37H40N6O5S/c1-26-32(24-42-19-21-43(22-20-42)37-39-17-4-18-40-37)47-36(48-35(26)30-12-10-28(25-44)11-13-30)31-14-8-27(9-15-31)23-41-49(45,46)33-7-2-5-29-6-3-16-38-34(29)33/h2-18,26,32,35-36,41,44H,19-25H2,1H3/t26-,32+,35+,36?/m0/s1
• InChIKey: GMXTZALUZDZWLU-KEXJROJJSA-N
• XLogP: 4.61
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 6680317) is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is C[C@H]1[C@@H](CN2CCN(c3ncccn3)CC2)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is GMXTZALUZDZWLU-KEXJROJJSA-N. The full InChI is InChI=1S/C37H40N6O5S/c1-26-32(24-42-19-21-43(22-20-42)37-39-17-4-18-40-37)47-36(48-35(26)30-12-10-28(25-44)11-13-30)31-14-8-27(9-15-31)23-41-49(45,46)33-7-2-5-29-6-3-16-38-34(29)33/h2-18,26,32,35-36,41,44H,19-25H2,1H3/t26-,32+,35+,36?/m0/s1.

What are the key properties of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 680.83 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6680317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).