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

C32H39N3O4S — CID 162730645

IUPAC2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cccs3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1
InChIInChI=1S/C32H39N3O4S/c1-18-16-19(2)33-30(36)24(18)17-35-14-13-23-26(31(35)37)20(3)28-29(27(23)25-8-7-15-40-25)39-32(4,38-28)21-9-11-22(12-10-21)34(5)6/h7-8,15-16,21-22H,9-14,17H2,1-6H3,(H,33,36)
InChIKeyNXSYWBPZACPLLZ-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.83
Rot. Bonds5

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

2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 162730645) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID162730645
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cccs3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1
InChIInChI=1S/C32H39N3O4S/c1-18-16-19(2)33-30(36)24(18)17-35-14-13-23-26(31(35)37)20(3)28-29(27(23)25-8-7-15-40-25)39-32(4,38-28)21-9-11-22(12-10-21)34(5)6/h7-8,15-16,21-22H,9-14,17H2,1-6H3,(H,33,36)
InChIKeyNXSYWBPZACPLLZ-UHFFFAOYSA-N
XLogP5.83
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-(4-aminocyclohexyl)-9-chloro-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 155753287
9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 155753277
(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
CID 177299590
(2S)-2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
CID 177299566
(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 167559033
2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 167538453
(2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide
CID 126481769
(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-4-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 166637152
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;methanesulfonic acid
CID 126481889
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-3,4-dihydroisoquinolin-1-one
CID 90246224
(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
CID 177299619
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 126624078

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 162730645) is 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3cccs3)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is NXSYWBPZACPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-18-16-19(2)33-30(36)24(18)17-35-14-13-23-26(31(35)37)20(3)28-29(27(23)25-8-7-15-40-25)39-32(4,38-28)21-9-11-22(12-10-21)34(5)6/h7-8,15-16,21-22H,9-14,17H2,1-6H3,(H,33,36).
What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 561.75 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 162730645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).