6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one

C47H46ClN5O9 — CID 160979178

IUPAC6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc4c(n3)OCCO4)cc2c1.COc1ccc2c(Cl)nc(-c3ccc4c(n3)OCCO4)cc2c1
InChIInChI=1S/C17H13ClN2O3.C17H14N2O4.C13H19NO2/c1-21-11-2-3-12-10(8-11)9-14(19-16(12)18)13-4-5-15-17(20-13)23-7-6-22-15;1-21-11-2-3-12-10(8-11)9-14(18-16(12)20)13-4-5-15-17(19-13)23-7-6-22-15;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2-5,8-9H,6-7H2,1H3;2-5,8-9H,6-7H2,1H3,(H,18,20);7-9H,5-6H2,1-4H3
InChIKeySZHBKZOBYOUZPI-UHFFFAOYSA-N
MW860.36 g/mol
LogP8.59
Rot. Bonds8

About 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one

6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one (PubChem CID 160979178) has the molecular formula C47H46ClN5O9 and a molecular weight of 860.36 g/mol. Its IUPAC name is 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one
PubChem CID160979178
Molecular FormulaC47H46ClN5O9
Molecular Weight860.36 g/mol
Exact Mass859.30
IUPAC Name6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc4c(n3)OCCO4)cc2c1.COc1ccc2c(Cl)nc(-c3ccc4c(n3)OCCO4)cc2c1
InChIInChI=1S/C17H13ClN2O3.C17H14N2O4.C13H19NO2/c1-21-11-2-3-12-10(8-11)9-14(19-16(12)18)13-4-5-15-17(20-13)23-7-6-22-15;1-21-11-2-3-12-10(8-11)9-14(18-16(12)20)13-4-5-15-17(19-13)23-7-6-22-15;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2-5,8-9H,6-7H2,1H3;2-5,8-9H,6-7H2,1H3,(H,18,20);7-9H,5-6H2,1-4H3
InChIKeySZHBKZOBYOUZPI-UHFFFAOYSA-N
XLogP8.59
TPSA156.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.36
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one (CID 160979178) is 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc4c(n3)OCCO4)cc2c1.COc1ccc2c(Cl)nc(-c3ccc4c(n3)OCCO4)cc2c1.
What is the InChIKey of 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is SZHBKZOBYOUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3.C17H14N2O4.C13H19NO2/c1-21-11-2-3-12-10(8-11)9-14(19-16(12)18)13-4-5-15-17(20-13)23-7-6-22-15;1-21-11-2-3-12-10(8-11)9-14(18-16(12)20)13-4-5-15-17(19-13)23-7-6-22-15;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3/h2-5,8-9H,6-7H2,1H3;2-5,8-9H,6-7H2,1H3,(H,18,20);7-9H,5-6H2,1-4H3.
What are the key properties of 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one?
6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 860.36 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-6-methoxyisoquinolin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 160979178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).