N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide

C₂₇H₃₂ClN₃O₅ — CID 172614086

About N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide

N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide (PubChem CID 172614086) has the molecular formula C₂₇H₃₂ClN₃O₅ and a molecular weight of 514.02 g/mol. Its IUPAC name is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
• PubChem CID: 172614086
• Molecular Formula: C₂₇H₃₂ClN₃O₅
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
• SMILES: CC#CC(=O)N(C)c1cc2c(cc1OCCN(C)C)CCN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2
• InChI: InChI=1S/C27H32ClN3O5/c1-7-8-24(33)30(5)20-13-19-16-31(10-9-18(19)14-22(20)36-12-11-29(3)4)27(34)25-17(2)26(28)23(35-6)15-21(25)32/h13-15,32H,9-12,16H2,1-6H3
• InChIKey: OTJSNMXXJCPPHN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?

The IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide (CID 172614086) is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide.

What is the SMILES notation for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?

The canonical SMILES for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)c1cc2c(cc1OCCN(C)C)CCN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2.

What is the InChIKey of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?

The InChIKey is OTJSNMXXJCPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-7-8-24(33)30(5)20-13-19-16-31(10-9-18(19)14-22(20)36-12-11-29(3)4)27(34)25-17(2)26(28)23(35-6)15-21(25)32/h13-15,32H,9-12,16H2,1-6H3.

What are the key properties of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?

N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide has a molecular weight of 514.02 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide is sourced from PubChem (CID 172614086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172614086 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.