9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C28H36BrN3O4 — CID 155753221

IUPAC9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C28H36BrN3O4/c1-15-13-16(2)30-26(33)21(15)14-32-12-11-20-22(27(32)34)17(3)24-25(23(20)29)36-28(4,35-24)18-7-9-19(10-8-18)31(5)6/h13,18-19H,7-12,14H2,1-6H3,(H,30,33)
InChIKeyBCXFQOXVZKGYFG-UHFFFAOYSA-N
MW558.52 g/mol
LogP4.87
Rot. Bonds4

About 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 155753221) has the molecular formula C28H36BrN3O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID155753221
Molecular FormulaC28H36BrN3O4
Molecular Weight558.52 g/mol
Exact Mass557.19
IUPAC Name9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C28H36BrN3O4/c1-15-13-16(2)30-26(33)21(15)14-32-12-11-20-22(27(32)34)17(3)24-25(23(20)29)36-28(4,35-24)18-7-9-19(10-8-18)31(5)6/h13,18-19H,7-12,14H2,1-6H3,(H,30,33)
InChIKeyBCXFQOXVZKGYFG-UHFFFAOYSA-N
XLogP4.87
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 155753221) is 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1.
What is the InChIKey of 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is BCXFQOXVZKGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN3O4/c1-15-13-16(2)30-26(33)21(15)14-32-12-11-20-22(27(32)34)17(3)24-25(23(20)29)36-28(4,35-24)18-7-9-19(10-8-18)31(5)6/h13,18-19H,7-12,14H2,1-6H3,(H,30,33).
What are the key properties of 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 558.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 155753221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).