2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

C31H39ClN2O6 — CID 19803799

IUPAC2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl
InChIInChI=1S/C31H38N2O6.ClH/c1-36-27-9-8-24-21(6-5-7-25(24)30(27)39-4)14-23(34)19-32-12-10-20(17-32)18-33-13-11-22-15-28(37-2)29(38-3)16-26(22)31(33)35;/h5-9,15-16,20,23,34H,10-14,17-19H2,1-4H3;1H
InChIKeyGFEAYCKJFJPDSX-UHFFFAOYSA-N
MW571.11 g/mol
LogP4.22
Rot. Bonds10

About 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 19803799) has the molecular formula C31H39ClN2O6 and a molecular weight of 571.11 g/mol. Its IUPAC name is 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID19803799
Molecular FormulaC31H39ClN2O6
Molecular Weight571.11 g/mol
Exact Mass570.25
IUPAC Name2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl
InChIInChI=1S/C31H38N2O6.ClH/c1-36-27-9-8-24-21(6-5-7-25(24)30(27)39-4)14-23(34)19-32-12-10-20(17-32)18-33-13-11-22-15-28(37-2)29(38-3)16-26(22)31(33)35;/h5-9,15-16,20,23,34H,10-14,17-19H2,1-4H3;1H
InChIKeyGFEAYCKJFJPDSX-UHFFFAOYSA-N
XLogP4.22
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.11
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

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
2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
CID 19803544
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
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
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
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
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
6,7-dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242
1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
CID 19804110

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 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) is 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N(CC1CCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl.
What is the InChIKey of 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is GFEAYCKJFJPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6.ClH/c1-36-27-9-8-24-21(6-5-7-25(24)30(27)39-4)14-23(34)19-32-12-10-20(17-32)18-33-13-11-22-15-28(37-2)29(38-3)16-26(22)31(33)35;/h5-9,15-16,20,23,34H,10-14,17-19H2,1-4H3;1H.
What are the key properties of 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 571.11 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]pyrrolidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 19803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).