6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C30H34N2O5 — CID 19804182

IUPAC6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCOc1ccc2c(CC(O)CN3CCCC(CN4CCc5cc6c(cc5C4=O)OCO6)C3)cccc2c1
InChIInChI=1S/C30H34N2O5/c1-35-25-7-8-26-21(5-2-6-22(26)13-25)12-24(33)18-31-10-3-4-20(16-31)17-32-11-9-23-14-28-29(37-19-36-28)15-27(23)30(32)34/h2,5-8,13-15,20,24,33H,3-4,9-12,16-19H2,1H3
InChIKeyLMBIPNODUUWJSI-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.89
Rot. Bonds7

About 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 19804182) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID19804182
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCOc1ccc2c(CC(O)CN3CCCC(CN4CCc5cc6c(cc5C4=O)OCO6)C3)cccc2c1
InChIInChI=1S/C30H34N2O5/c1-35-25-7-8-26-21(5-2-6-22(26)13-25)12-24(33)18-31-10-3-4-20(16-31)17-32-11-9-23-14-28-29(37-19-36-28)15-27(23)30(32)34/h2,5-8,13-15,20,24,33H,3-4,9-12,16-19H2,1H3
InChIKeyLMBIPNODUUWJSI-UHFFFAOYSA-N
XLogP3.89
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

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Related Compounds

2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803799
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
6-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 19803653
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
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-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride
CID 19804026
1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]azepan-1-yl]-3-(5,6-dimethoxynaphthalen-1-yl)propan-2-ol;dihydrochloride
CID 19804180
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
6-(piperidin-3-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 19803711
1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
CID 19804110
6,7-dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 19804182) is 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is COc1ccc2c(CC(O)CN3CCCC(CN4CCc5cc6c(cc5C4=O)OCO6)C3)cccc2c1.
What is the InChIKey of 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is LMBIPNODUUWJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-25-7-8-26-21(5-2-6-22(26)13-25)12-24(33)18-31-10-3-4-20(16-31)17-32-11-9-23-14-28-29(37-19-36-28)15-27(23)30(32)34/h2,5-8,13-15,20,24,33H,3-4,9-12,16-19H2,1H3.
What are the key properties of 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 502.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 19804182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).