(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C33H37N3O5 — CID 94850585

About (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 94850585) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 94850585
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C33H37N3O5/c1-4-40-28-20-22-14-15-36-31(27(22)21-29(28)41-5-2)30(25-8-6-7-9-26(25)32(36)37)33(38)35-18-16-34(17-19-35)23-10-12-24(39-3)13-11-23/h6-13,20-21,30-31H,4-5,14-19H2,1-3H3/t30-,31+/m0/s1
• InChIKey: NGLZWFFTQOCSOE-IOWSJCHKSA-N
• XLogP: 4.68
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 94850585) is (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N1CC2.

What is the InChIKey of (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is NGLZWFFTQOCSOE-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-4-40-28-20-22-14-15-36-31(27(22)21-29(28)41-5-2)30(25-8-6-7-9-26(25)32(36)37)33(38)35-18-16-34(17-19-35)23-10-12-24(39-3)13-11-23/h6-13,20-21,30-31H,4-5,14-19H2,1-3H3/t30-,31+/m0/s1.

What are the key properties of (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 555.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 94850585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).