(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C26H38N2O2 — CID 142111991

About (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 142111991) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

• Compound Name: (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• PubChem CID: 142111991
• Molecular Formula: C26H38N2O2
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.29
• IUPAC Name: (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
• SMILES: CNc1cc2c(cc1OC)CC(C)(C)N/C2=C\C(=O)C12CC(C)CC(CC(C)C1)C2
• InChI: InChI=1S/C26H38N2O2/c1-16-7-18-8-17(2)13-26(12-16,14-18)24(29)11-21-20-10-22(27-5)23(30-6)9-19(20)15-25(3,4)28-21/h9-11,16-18,27-28H,7-8,12-15H2,1-6H3/b21-11-
• InChIKey: CKDBDAOXPADOHY-NHDPSOOVSA-N
• XLogP: 5.42
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The IUPAC name of (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 142111991) is (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

What is the SMILES notation for (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The canonical SMILES for (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNc1cc2c(cc1OC)CC(C)(C)N/C2=C\C(=O)C12CC(C)CC(CC(C)C1)C2.

What is the InChIKey of (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

The InChIKey is CKDBDAOXPADOHY-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-16-7-18-8-17(2)13-26(12-16,14-18)24(29)11-21-20-10-22(27-5)23(30-6)9-19(20)15-25(3,4)28-21/h9-11,16-18,27-28H,7-8,12-15H2,1-6H3/b21-11-.

What are the key properties of (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?

(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 410.60 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 142111991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).