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

C28H28N2O4 — CID 69215326

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

benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (PubChem CID 69215326) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• PubChem CID: 69215326
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)OCc3ccccc3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C28H28N2O4/c1-28(2)17-21-11-14-23(33-3)15-24(21)25(30-28)16-26(31)20-9-12-22(13-10-20)29-27(32)34-18-19-7-5-4-6-8-19/h4-16,30H,17-18H2,1-3H3,(H,29,32)
• InChIKey: QAZHXNSSCDBIGK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.59
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 benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The IUPAC name of benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (CID 69215326) is benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)OCc3ccccc3)cc1)NC(C)(C)C2.

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

The InChIKey is QAZHXNSSCDBIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2)17-21-11-14-23(33-3)15-24(21)25(30-28)16-26(31)20-9-12-22(13-10-20)29-27(32)34-18-19-7-5-4-6-8-19/h4-16,30H,17-18H2,1-3H3,(H,29,32).

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

benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is sourced from PubChem (CID 69215326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).