3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C30H28ClN3O4 — CID 72514630

About 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514630) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 72514630
• Molecular Formula: C30H28ClN3O4
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.18
• IUPAC Name: 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: COc1cccc2c(OCCN3CCc4ccccc4C3)ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c12
• InChI: InChI=1S/C30H28ClN3O4/c1-37-28-8-4-7-24-27(38-16-15-34-14-13-20-5-2-3-6-23(20)19-34)12-10-22(29(24)28)18-32-33-30(36)21-9-11-26(35)25(31)17-21/h2-12,17-18,35H,13-16,19H2,1H3,(H,33,36)
• InChIKey: FRRNPYXLJYUZDE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514630) is 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is COc1cccc2c(OCCN3CCc4ccccc4C3)ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c12.

What is the InChIKey of 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is FRRNPYXLJYUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-37-28-8-4-7-24-27(38-16-15-34-14-13-20-5-2-3-6-23(20)19-34)12-10-22(29(24)28)18-32-33-30(36)21-9-11-26(35)25(31)17-21/h2-12,17-18,35H,13-16,19H2,1H3,(H,33,36).

What are the key properties of 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 530.02 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).