6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride

C31H39ClN2O4 — CID 139722056

IUPAC6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCCOc3cccc4ccccc34)C1)CC2.Cl
InChIInChI=1S/C31H38N2O4.ClH/c1-35-29-19-25-14-17-33(31(34)27(25)20-30(29)36-2)22-23-9-8-16-32(21-23)15-5-6-18-37-28-13-7-11-24-10-3-4-12-26(24)28;/h3-4,7,10-13,19-20,23H,5-6,8-9,14-18,21-22H2,1-2H3;1H
InChIKeyLUXDLMNVQSKZNM-UHFFFAOYSA-N
MW539.12 g/mol
LogP5.85
Rot. Bonds10

About 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride

6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 139722056) has the molecular formula C31H39ClN2O4 and a molecular weight of 539.12 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID139722056
Molecular FormulaC31H39ClN2O4
Molecular Weight539.12 g/mol
Exact Mass538.26
IUPAC Name6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCCOc3cccc4ccccc34)C1)CC2.Cl
InChIInChI=1S/C31H38N2O4.ClH/c1-35-29-19-25-14-17-33(31(34)27(25)20-30(29)36-2)22-23-9-8-16-32(21-23)15-5-6-18-37-28-13-7-11-24-10-3-4-12-26(24)28;/h3-4,7,10-13,19-20,23H,5-6,8-9,14-18,21-22H2,1-2H3;1H
InChIKeyLUXDLMNVQSKZNM-UHFFFAOYSA-N
XLogP5.85
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57152022
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-[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
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
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
6,7-dimethyl-2-[[1-[(2-methylnaphthalen-1-yl)methyl]piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 19803748
2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19803784
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 139722056) is 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCCOc3cccc4ccccc34)C1)CC2.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is LUXDLMNVQSKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4.ClH/c1-35-29-19-25-14-17-33(31(34)27(25)20-30(29)36-2)22-23-9-8-16-32(21-23)15-5-6-18-37-28-13-7-11-24-10-3-4-12-26(24)28;/h3-4,7,10-13,19-20,23H,5-6,8-9,14-18,21-22H2,1-2H3;1H.
What are the key properties of 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride?
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 139722056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).