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

C27H34N2O4 — CID 69215599

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

hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (PubChem CID 69215599) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

Molecular Properties

• Compound Name: hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• PubChem CID: 69215599
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• SMILES: CCCCCCOC(=O)Nc1ccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)cc1
• InChI: InChI=1S/C27H34N2O4/c1-5-6-7-8-15-33-26(31)28-21-12-9-19(10-13-21)25(30)17-24-23-16-22(32-4)14-11-20(23)18-27(2,3)29-24/h9-14,16-17,29H,5-8,15,18H2,1-4H3,(H,28,31)/b24-17-
• InChIKey: YTJFESGKLKRMOH-ULJHMMPZSA-N
• XLogP: 5.97
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (CID 69215599) is hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

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

The canonical SMILES for hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is CCCCCCOC(=O)Nc1ccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)cc1.

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

The InChIKey is YTJFESGKLKRMOH-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-6-7-8-15-33-26(31)28-21-12-9-19(10-13-21)25(30)17-24-23-16-22(32-4)14-11-20(23)18-27(2,3)29-24/h9-14,16-17,29H,5-8,15,18H2,1-4H3,(H,28,31)/b24-17-.

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

hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is sourced from PubChem (CID 69215599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).