5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

C29H42N4O3S — CID 126642733

IUPAC5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCNC1Cc2sc(C3CCC(N4CC(OCC)C4)CC3)c(C)c2C(=O)N1Cc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C29H42N4O3S/c1-6-30-25-13-24-26(29(35)33(25)16-23-17(3)12-18(4)31-28(23)34)19(5)27(37-24)20-8-10-21(11-9-20)32-14-22(15-32)36-7-2/h12,20-22,25,30H,6-11,13-16H2,1-5H3,(H,31,34)
InChIKeyYDGLOGYNVGKYAR-UHFFFAOYSA-N
MW526.75 g/mol
LogP4.24
Rot. Bonds8

About 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 126642733) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID126642733
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCNC1Cc2sc(C3CCC(N4CC(OCC)C4)CC3)c(C)c2C(=O)N1Cc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C29H42N4O3S/c1-6-30-25-13-24-26(29(35)33(25)16-23-17(3)12-18(4)31-28(23)34)19(5)27(37-24)20-8-10-21(11-9-20)32-14-22(15-32)36-7-2/h12,20-22,25,30H,6-11,13-16H2,1-5H3,(H,31,34)
InChIKeyYDGLOGYNVGKYAR-UHFFFAOYSA-N
XLogP4.24
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.75
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 126642733) is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is CCNC1Cc2sc(C3CCC(N4CC(OCC)C4)CC3)c(C)c2C(=O)N1Cc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is YDGLOGYNVGKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-6-30-25-13-24-26(29(35)33(25)16-23-17(3)12-18(4)31-28(23)34)19(5)27(37-24)20-8-10-21(11-9-20)32-14-22(15-32)36-7-2/h12,20-22,25,30H,6-11,13-16H2,1-5H3,(H,31,34).
What are the key properties of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 526.75 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-ethoxyazetidin-1-yl)cyclohexyl]-6-(ethylamino)-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126642733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).