N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide

C30H36N2O3 — CID 69213004

About N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide (PubChem CID 69213004) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
• PubChem CID: 69213004
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)C3=C(C)CCCC3(C)C)c1)NC(C)(C)C2
• InChI: InChI=1S/C30H36N2O3/c1-19-9-8-14-29(2,3)27(19)28(34)31-22-11-7-10-20(15-22)26(33)17-25-24-16-23(35-6)13-12-21(24)18-30(4,5)32-25/h7,10-13,15-17,32H,8-9,14,18H2,1-6H3,(H,31,34)
• InChIKey: DZQIBSAHZKFIGK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	6.31
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 N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide (CID 69213004) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide.

What is the SMILES notation for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)C3=C(C)CCCC3(C)C)c1)NC(C)(C)C2.

What is the InChIKey of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?

The InChIKey is DZQIBSAHZKFIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-19-9-8-14-29(2,3)27(19)28(34)31-22-11-7-10-20(15-22)26(33)17-25-24-16-23(35-6)13-12-21(24)18-30(4,5)32-25/h7,10-13,15-17,32H,8-9,14,18H2,1-6H3,(H,31,34).

What are the key properties of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide?

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide is sourced from PubChem (CID 69213004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).