(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate

C31H37NO5 — CID 164619337

About (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate

(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate (PubChem CID 164619337) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate.

Molecular Properties

• Compound Name: (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
• PubChem CID: 164619337
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
• SMILES: COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c3CN1CC2
• InChI: InChI=1S/C31H37NO5/c1-34-26-5-4-21-11-25-23-13-28(36-3)27(35-2)12-22(23)6-7-32(25)17-24(21)29(26)37-30(33)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-5,12-13,18-20,25H,6-11,14-17H2,1-3H3
• InChIKey: AERVYUNAHQEIGU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate?

The IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate (CID 164619337) is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate.

What is the SMILES notation for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate?

The canonical SMILES for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate is COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c3CN1CC2.

What is the InChIKey of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate?

The InChIKey is AERVYUNAHQEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-34-26-5-4-21-11-25-23-13-28(36-3)27(35-2)12-22(23)6-7-32(25)17-24(21)29(26)37-30(33)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-5,12-13,18-20,25H,6-11,14-17H2,1-3H3.

What are the key properties of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate?

(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate is sourced from PubChem (CID 164619337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).