6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

C32H40N2O2 — CID 57152022

IUPAC6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCCCN(CCCCOc3cccc4ccccc34)C1)CC2
InChIInChI=1S/C32H40N2O2/c1-24-20-28-15-18-34(32(35)30(28)21-25(24)2)23-26-10-5-6-16-33(22-26)17-7-8-19-36-31-14-9-12-27-11-3-4-13-29(27)31/h3-4,9,11-14,20-21,26H,5-8,10,15-19,22-23H2,1-2H3
InChIKeyWUNONNYDBLMKJF-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.42
Rot. Bonds8

About 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 57152022) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID57152022
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(cc1C)C(=O)N(CC1CCCCN(CCCCOc3cccc4ccccc34)C1)CC2
InChIInChI=1S/C32H40N2O2/c1-24-20-28-15-18-34(32(35)30(28)21-25(24)2)23-26-10-5-6-16-33(22-26)17-7-8-19-36-31-14-9-12-27-11-3-4-13-29(27)31/h3-4,9,11-14,20-21,26H,5-8,10,15-19,22-23H2,1-2H3
InChIKeyWUNONNYDBLMKJF-UHFFFAOYSA-N
XLogP6.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6,7-dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 139722039
6,7-dimethyl-2-[[1-[(2-methylnaphthalen-1-yl)methyl]piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 19803748
2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
CID 19803544
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 67918074
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 57152022) is 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc2c(cc1C)C(=O)N(CC1CCCCN(CCCCOc3cccc4ccccc34)C1)CC2.
What is the InChIKey of 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WUNONNYDBLMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-24-20-28-15-18-34(32(35)30(28)21-25(24)2)23-26-10-5-6-16-33(22-26)17-7-8-19-36-31-14-9-12-27-11-3-4-13-29(27)31/h3-4,9,11-14,20-21,26H,5-8,10,15-19,22-23H2,1-2H3.
What are the key properties of 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 484.68 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57152022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).