(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C30H31BrN2O5 — CID 92853989

About (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92853989) has the molecular formula C30H31BrN2O5 and a molecular weight of 579.49 g/mol. Its IUPAC name is (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92853989
• Molecular Formula: C30H31BrN2O5
• Molecular Weight: 579.49 g/mol
• Exact Mass: 578.14
• IUPAC Name: (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCc3cc(Br)ccc3OC)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C30H31BrN2O5/c1-4-37-25-15-18-12-13-33-28(23(18)16-26(25)38-5-2)27(21-8-6-7-9-22(21)30(33)35)29(34)32-17-19-14-20(31)10-11-24(19)36-3/h6-11,14-16,27-28H,4-5,12-13,17H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: GKEWPZOEESTZGG-IZLXSDGUSA-N
• XLogP: 5.41
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92853989) is (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCc3cc(Br)ccc3OC)c3ccccc3C(=O)N1CC2.

What is the InChIKey of (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is GKEWPZOEESTZGG-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H31BrN2O5/c1-4-37-25-15-18-12-13-33-28(23(18)16-26(25)38-5-2)27(21-8-6-7-9-22(21)30(33)35)29(34)32-17-19-14-20(31)10-11-24(19)36-3/h6-11,14-16,27-28H,4-5,12-13,17H2,1-3H3,(H,32,34)/t27-,28+/m1/s1.

What are the key properties of (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 579.49 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92853989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).