(13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile

C21H19N3O2 — CID 154620538

About (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile

(13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile (PubChem CID 154620538) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile.

Molecular Properties

• Compound Name: (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile
• PubChem CID: 154620538
• Molecular Formula: C21H19N3O2
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.15
• IUPAC Name: (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1OC)CCN1Cc3c(ccc(C#N)c3OC)C[C@@H]21
• InChI: InChI=1S/C21H19N3O2/c1-23-18-10-16-14(9-20(18)25-2)6-7-24-12-17-13(8-19(16)24)4-5-15(11-22)21(17)26-3/h4-5,9-10,19H,6-8,12H2,2-3H3/t19-/m0/s1
• InChIKey: DQQOMPPOHSUFDY-IBGZPJMESA-N
• XLogP: 3.78
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile?

The IUPAC name of (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile (CID 154620538) is (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile.

What is the SMILES notation for (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile?

The canonical SMILES for (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile is [C-]#[N+]c1cc2c(cc1OC)CCN1Cc3c(ccc(C#N)c3OC)C[C@@H]21.

What is the InChIKey of (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile?

The InChIKey is DQQOMPPOHSUFDY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-23-18-10-16-14(9-20(18)25-2)6-7-24-12-17-13(8-19(16)24)4-5-15(11-22)21(17)26-3/h4-5,9-10,19H,6-8,12H2,2-3H3/t19-/m0/s1.

What are the key properties of (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile?

(13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13aS)-2-isocyano-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carbonitrile is sourced from PubChem (CID 154620538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).