2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate

C25H30N2O4 — CID 69214478

About 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate

2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (PubChem CID 69214478) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• PubChem CID: 69214478
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)OCC(C)C)c1)NC(C)(C)C2
• InChI: InChI=1S/C25H30N2O4/c1-16(2)15-31-24(29)26-19-8-6-7-17(11-19)23(28)13-22-21-12-20(30-5)10-9-18(21)14-25(3,4)27-22/h6-13,16,27H,14-15H2,1-5H3,(H,26,29)
• InChIKey: SFOWRPQFEXJMOS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The IUPAC name of 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (CID 69214478) is 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)OCC(C)C)c1)NC(C)(C)C2.

What is the InChIKey of 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The InChIKey is SFOWRPQFEXJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)15-31-24(29)26-19-8-6-7-17(11-19)23(28)13-22-21-12-20(30-5)10-9-18(21)14-25(3,4)27-22/h6-13,16,27H,14-15H2,1-5H3,(H,26,29).

What are the key properties of 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is sourced from PubChem (CID 69214478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).