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

C33H46Cl2N2O5 — CID 19804180

IUPAC1-[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
SMILESCOc1cc2c(cc1OC)CN(CC1CCCCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl.Cl
InChIInChI=1S/C33H44N2O5.2ClH/c1-37-30-12-11-28-25(9-7-10-29(28)33(30)40-4)16-27(36)22-34-14-6-5-8-23(19-34)20-35-15-13-24-17-31(38-2)32(39-3)18-26(24)21-35;;/h7,9-12,17-18,23,27,36H,5-6,8,13-16,19-22H2,1-4H3;2*1H
InChIKeyJOKIKXDNBZZVOQ-UHFFFAOYSA-N
MW621.65 g/mol
LogP5.78
Rot. Bonds10

About 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

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 (PubChem CID 19804180) has the molecular formula C33H46Cl2N2O5 and a molecular weight of 621.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID19804180
Molecular FormulaC33H46Cl2N2O5
Molecular Weight621.65 g/mol
Exact Mass620.28
IUPAC Name1-[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
SMILESCOc1cc2c(cc1OC)CN(CC1CCCCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl.Cl
InChIInChI=1S/C33H44N2O5.2ClH/c1-37-30-12-11-28-25(9-7-10-29(28)33(30)40-4)16-27(36)22-34-14-6-5-8-23(19-34)20-35-15-13-24-17-31(38-2)32(39-3)18-26(24)21-35;;/h7,9-12,17-18,23,27,36H,5-6,8,13-16,19-22H2,1-4H3;2*1H
InChIKeyJOKIKXDNBZZVOQ-UHFFFAOYSA-N
XLogP5.78
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
CID 19804110
6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
CID 19804148
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
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 67918074
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
6,7-dimethyl-2-[[1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 19803637
(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588358
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid
CID 154920359
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(CC1CCCCN(CC(O)Cc3cccc4c(OC)c(OC)ccc34)C1)CC2.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is JOKIKXDNBZZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5.2ClH/c1-37-30-12-11-28-25(9-7-10-29(28)33(30)40-4)16-27(36)22-34-14-6-5-8-23(19-34)20-35-15-13-24-17-31(38-2)32(39-3)18-26(24)21-35;;/h7,9-12,17-18,23,27,36H,5-6,8,13-16,19-22H2,1-4H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 621.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19804180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).