6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C23H27N3O3 — CID 14306742

IUPAC6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESO=C1c2cc3c(cc2CCN1CC1CCN(CCCc2cccnc2)C1)OCO3
InChIInChI=1S/C23H27N3O3/c27-23-20-12-22-21(28-16-29-22)11-19(20)6-10-26(23)15-18-5-9-25(14-18)8-2-4-17-3-1-7-24-13-17/h1,3,7,11-13,18H,2,4-6,8-10,14-16H2
InChIKeyASXPGMICWGTJKV-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.76
Rot. Bonds6

About 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 14306742) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID14306742
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESO=C1c2cc3c(cc2CCN1CC1CCN(CCCc2cccnc2)C1)OCO3
InChIInChI=1S/C23H27N3O3/c27-23-20-12-22-21(28-16-29-22)11-19(20)6-10-26(23)15-18-5-9-25(14-18)8-2-4-17-3-1-7-24-13-17/h1,3,7,11-13,18H,2,4-6,8-10,14-16H2
InChIKeyASXPGMICWGTJKV-UHFFFAOYSA-N
XLogP2.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-pyridin-4-ylpropyl)pyrrolidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrate;dihydrochloride
CID 19803879
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-dimethyl-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 14306787
6-(piperidin-3-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 19803711
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
7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19803897
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
N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
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
2-[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 115647965
7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one
CID 19804058

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 14306742) is 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is O=C1c2cc3c(cc2CCN1CC1CCN(CCCc2cccnc2)C1)OCO3.
What is the InChIKey of 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is ASXPGMICWGTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-20-12-22-21(28-16-29-22)11-19(20)6-10-26(23)15-18-5-9-25(14-18)8-2-4-17-3-1-7-24-13-17/h1,3,7,11-13,18H,2,4-6,8-10,14-16H2.
What are the key properties of 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 393.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 14306742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).