(2R)-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 153367388

IUPAC(2R)-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
SMILESCSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@@](C)(C1CCC(N(C)C)CC1)O3
InChIInChI=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)/t17?,18?,28-/m1/s1
InChIKeyJBITZLMCDYBANM-WOLMIXIISA-N
MW546.13 g/mol
LogP5.17
Rot. Bonds5

About (2R)-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

(2R)-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 153367388) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is (2R)-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(2R)-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 CID153367388
Molecular FormulaC28H36ClN3O4S
Molecular Weight546.13 g/mol
Exact Mass545.21
IUPAC Name(2R)-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
SMILESCSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@@](C)(C1CCC(N(C)C)CC1)O3
InChIInChI=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)/t17?,18?,28-/m1/s1
InChIKeyJBITZLMCDYBANM-WOLMIXIISA-N
XLogP5.17
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-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 with MolForge

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Launch Full Analysis

Related Compounds

DS-3201b
CID 126481870
Valemetostat (DS-3201)
CID 91886033
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
Tulmimetostat
CID 155590998
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 11-isomer-1
CID 164515125
US11274095, Example 12
CID 164515126
US11274095, Example 14-Enantiomer-1
CID 164515128
7-chloro-2-(1-((2,2-difluorocyclopropyl)methyl)piperidin-4-yl)-2,4-dimethyl-N-((6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide
CID 169551823
7-chloro-2-(1-((1-fluorocyclopropyl)methyl)piperidin-4-yl)-2,4-dimethyl-N-((6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide
CID 169551824
7-chloro-2-[4-[(3-fluorocyclobutyl)amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 169551826
7-chloro-2-(4-((3,3-difluorocyclobutyl)(methyl)amino)cyclohexyl)-2,4-dimethyl-N-((6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide
CID 169551827

Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-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 153367388) is (2R)-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 (2R)-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 (2R)-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)O[C@@](C)(C1CCC(N(C)C)CC1)O3.
What is the InChIKey of (2R)-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-WOLMIXIISA-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)/t17?,18?,28-/m1/s1.
What are the key properties of (2R)-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?
(2R)-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 (2R)-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 153367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).