6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C29H34N2O3 — CID 139722017

IUPAC6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1ccc2c(OCCCN3CCCC(CN4CCc5cc6c(cc5C4)OCO6)C3)cccc2c1
InChIInChI=1S/C29H34N2O3/c1-2-9-26-23(7-1)8-3-10-27(26)32-15-5-13-30-12-4-6-22(18-30)19-31-14-11-24-16-28-29(34-21-33-28)17-25(24)20-31/h1-3,7-10,16-17,22H,4-6,11-15,18-21H2
InChIKeyJUEYXHIIUQHYOD-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.11
Rot. Bonds7

About 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 139722017) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID139722017
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1ccc2c(OCCCN3CCCC(CN4CCc5cc6c(cc5C4)OCO6)C3)cccc2c1
InChIInChI=1S/C29H34N2O3/c1-2-9-26-23(7-1)8-3-10-27(26)32-15-5-13-30-12-4-6-22(18-30)19-31-14-11-24-16-28-29(34-21-33-28)17-25(24)20-31/h1-3,7-10,16-17,22H,4-6,11-15,18-21H2
InChIKeyJUEYXHIIUQHYOD-UHFFFAOYSA-N
XLogP5.11
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.11
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-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 139722039
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 67918074
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-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 14306748
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
3-(chloromethyl)-1-(3-naphthalen-1-yloxypropyl)pyrrolidine
CID 57150141
6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57152022
7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 67918694
6,7-dimethyl-2-[[1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 19803637
2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14306726
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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 139722017) is 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is c1ccc2c(OCCCN3CCCC(CN4CCc5cc6c(cc5C4)OCO6)C3)cccc2c1.
What is the InChIKey of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is JUEYXHIIUQHYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-2-9-26-23(7-1)8-3-10-27(26)32-15-5-13-30-12-4-6-22(18-30)19-31-14-11-24-16-28-29(34-21-33-28)17-25(24)20-31/h1-3,7-10,16-17,22H,4-6,11-15,18-21H2.
What are the key properties of 6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 458.60 g/mol, XLogP of 5.11, 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-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 139722017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).