5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide

C18H16BrN3O5 — CID 127253225

IUPAC5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCc2c(CNC(=O)c3cncc(Br)c3)c3c(c(O)c2C1=O)OCO3
InChIInChI=1S/C18H16BrN3O5/c1-22-3-2-11-12(7-21-17(24)9-4-10(19)6-20-5-9)15-16(27-8-26-15)14(23)13(11)18(22)25/h4-6,23H,2-3,7-8H2,1H3,(H,21,24)
InChIKeyOCVSSTGMCUGPOT-UHFFFAOYSA-N
MW434.25 g/mol
LogP1.84
Rot. Bonds3

About 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide

5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide (PubChem CID 127253225) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
PubChem CID127253225
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Name5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCc2c(CNC(=O)c3cncc(Br)c3)c3c(c(O)c2C1=O)OCO3
InChIInChI=1S/C18H16BrN3O5/c1-22-3-2-11-12(7-21-17(24)9-4-10(19)6-20-5-9)15-16(27-8-26-15)14(23)13(11)18(22)25/h4-6,23H,2-3,7-8H2,1H3,(H,21,24)
InChIKeyOCVSSTGMCUGPOT-UHFFFAOYSA-N
XLogP1.84
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 127252812
6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
CID 127252532
2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
CID 163094321
5-bromo-N-(2-methylprop-2-enyl)pyridine-3-carboxamide
CID 114617380
5-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 2532950
5-bromo-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114700611
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47044611
5-bromo-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyridine-3-carboxamide
CID 55814674
5-bromo-N-[(4-methylmorpholin-2-yl)methyl]pyridine-3-carboxamide
CID 49094737
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide (CID 127253225) is 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide is CN1CCc2c(CNC(=O)c3cncc(Br)c3)c3c(c(O)c2C1=O)OCO3.
What is the InChIKey of 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?
The InChIKey is OCVSSTGMCUGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-22-3-2-11-12(7-21-17(24)9-4-10(19)6-20-5-9)15-16(27-8-26-15)14(23)13(11)18(22)25/h4-6,23H,2-3,7-8H2,1H3,(H,21,24).
What are the key properties of 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?
5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide has a molecular weight of 434.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 127253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).