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

C28H36ClN3O4S — CID 153367382

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

9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 153367382) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• PubChem CID: 153367382
• Molecular Formula: C28H36ClN3O4S
• Molecular Weight: 546.13 g/mol
• Exact Mass: 545.21
• IUPAC Name: 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• SMILES: CSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)OC(C)(C1CCC(N(C)C)CC1)O3
• InChI: InChI=1S/C28H36ClN3O4S/c1-15-13-21(37-6)20(26(33)30-15)14-32-12-11-19-22(27(32)34)16(2)24-25(23(19)29)36-28(3,35-24)17-7-9-18(10-8-17)31(4)5/h13,17-18H,7-12,14H2,1-6H3,(H,30,33)
• InChIKey: JBITZLMCDYBANM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.13
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The IUPAC name of 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 153367382) is 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is CSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)OC(C)(C1CCC(N(C)C)CC1)O3.

What is the InChIKey of 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The InChIKey is JBITZLMCDYBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c1-15-13-21(37-6)20(26(33)30-15)14-32-12-11-19-22(27(32)34)16(2)24-25(23(19)29)36-28(3,35-24)17-7-9-18(10-8-17)31(4)5/h13,17-18H,7-12,14H2,1-6H3,(H,30,33).

What are the key properties of 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 546.13 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 153367382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).