N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide

C44H41N3O5S — CID 6680735

About N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide

N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (PubChem CID 6680735) has the molecular formula C44H41N3O5S and a molecular weight of 723.90 g/mol. Its IUPAC name is N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 6680735
• Molecular Formula: C44H41N3O5S
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.28
• IUPAC Name: N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• SMILES: C[C@H]1[C@@H](CN(C)Cc2c3ccccc3cc3ccccc23)OC(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C44H41N3O5S/c1-29-40(27-47(2)26-39-37-16-5-3-10-33(37)24-34-11-4-6-17-38(34)39)51-44(52-43(29)32-21-19-30(28-48)20-22-32)35-13-7-15-36(25-35)46-53(49,50)41-18-8-12-31-14-9-23-45-42(31)41/h3-25,29,40,43-44,46,48H,26-28H2,1-2H3/t29-,40+,43+,44?/m0/s1
• InChIKey: XQZGIOCMUMOCTJ-KNRJGHTISA-N
• XLogP: 8.76
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (CID 6680735) is N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is C[C@H]1[C@@H](CN(C)Cc2c3ccccc3cc3ccccc23)OC(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The InChIKey is XQZGIOCMUMOCTJ-KNRJGHTISA-N. The full InChI is InChI=1S/C44H41N3O5S/c1-29-40(27-47(2)26-39-37-16-5-3-10-33(37)24-34-11-4-6-17-38(34)39)51-44(52-43(29)32-21-19-30(28-48)20-22-32)35-13-7-15-36(25-35)46-53(49,50)41-18-8-12-31-14-9-23-45-42(31)41/h3-25,29,40,43-44,46,48H,26-28H2,1-2H3/t29-,40+,43+,44?/m0/s1.

What are the key properties of N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide has a molecular weight of 723.90 g/mol, XLogP of 8.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6680735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).