2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one

C30H35N3O2 — CID 54580905

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIInChI=1S/C30H35N3O2/c1-35-29-12-6-5-11-28(29)32-21-19-31(20-22-32)16-7-8-17-33-18-15-26-23-25(13-14-27(26)30(33)34)24-9-3-2-4-10-24/h2-6,9-14,23H,7-8,15-22H2,1H3
InChIKeyUTEITPSYNTYGQL-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.96
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 54580905) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID54580905
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIInChI=1S/C30H35N3O2/c1-35-29-12-6-5-11-28(29)32-21-19-31(20-22-32)16-7-8-17-33-18-15-26-23-25(13-14-27(26)30(33)34)24-9-3-2-4-10-24/h2-6,9-14,23H,7-8,15-22H2,1H3
InChIKeyUTEITPSYNTYGQL-UHFFFAOYSA-N
XLogP4.96
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one (CID 54580905) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one is COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is UTEITPSYNTYGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-35-29-12-6-5-11-28(29)32-21-19-31(20-22-32)16-7-8-17-33-18-15-26-23-25(13-14-27(26)30(33)34)24-9-3-2-4-10-24/h2-6,9-14,23H,7-8,15-22H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 469.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 54580905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).