(13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C28H27BrN2O5 — CID 92853964

About (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92853964) has the molecular formula C28H27BrN2O5 and a molecular weight of 551.44 g/mol. Its IUPAC name is (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92853964
• Molecular Formula: C28H27BrN2O5
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.11
• IUPAC Name: (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: COc1ccc(Br)cc1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12
• InChI: InChI=1S/C28H27BrN2O5/c1-34-22-9-8-18(29)12-17(22)15-30-27(32)25-20-13-23(35-2)24(36-3)14-21(20)28(33)31-11-10-16-6-4-5-7-19(16)26(25)31/h4-9,12-14,25-26H,10-11,15H2,1-3H3,(H,30,32)/t25-,26-/m0/s1
• InChIKey: ROTPGNPWNMKDTK-UIOOFZCWSA-N
• XLogP: 4.63
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92853964) is (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1ccc(Br)cc1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12.

What is the InChIKey of (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is ROTPGNPWNMKDTK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H27BrN2O5/c1-34-22-9-8-18(29)12-17(22)15-30-27(32)25-20-13-23(35-2)24(36-3)14-21(20)28(33)31-11-10-16-6-4-5-7-19(16)26(25)31/h4-9,12-14,25-26H,10-11,15H2,1-3H3,(H,30,32)/t25-,26-/m0/s1.

What are the key properties of (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 551.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92853964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).