6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride

C29H33ClN2O4 — CID 139722039

IUPAC6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1c2cc3c(cc2CCN1CC1CCCN(CCCOc2cccc4ccccc24)C1)OCO3
InChIInChI=1S/C29H32N2O4.ClH/c32-29-25-17-28-27(34-20-35-28)16-23(25)11-14-31(29)19-21-6-4-12-30(18-21)13-5-15-33-26-10-3-8-22-7-1-2-9-24(22)26;/h1-3,7-10,16-17,21H,4-6,11-15,18-20H2;1H
InChIKeyDMVSFNWXXAGBTM-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.17
Rot. Bonds7

About 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride

6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride (PubChem CID 139722039) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
PubChem CID139722039
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1c2cc3c(cc2CCN1CC1CCCN(CCCOc2cccc4ccccc24)C1)OCO3
InChIInChI=1S/C29H32N2O4.ClH/c32-29-25-17-28-27(34-20-35-28)16-23(25)11-14-31(29)19-21-6-4-12-30(18-21)13-5-15-33-26-10-3-8-22-7-1-2-9-24(22)26;/h1-3,7-10,16-17,21H,4-6,11-15,18-20H2;1H
InChIKeyDMVSFNWXXAGBTM-UHFFFAOYSA-N
XLogP5.17
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.17
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-(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-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017
6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57152022
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
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 54079753
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-[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-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19804095
6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 14306742
6,7-dimethyl-2-[[1-[(2-methylnaphthalen-1-yl)methyl]piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 19803748

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride?
The IUPAC name of 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) is 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride?
The canonical SMILES for 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride is Cl.O=C1c2cc3c(cc2CCN1CC1CCCN(CCCOc2cccc4ccccc24)C1)OCO3.
What is the InChIKey of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride?
The InChIKey is DMVSFNWXXAGBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4.ClH/c32-29-25-17-28-27(34-20-35-28)16-23(25)11-14-31(29)19-21-6-4-12-30(18-21)13-5-15-33-26-10-3-8-22-7-1-2-9-24(22)26;/h1-3,7-10,16-17,21H,4-6,11-15,18-20H2;1H.
What are the key properties of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride?
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 139722039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).