3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one

C39H53N5O6S — CID 170006784

IUPAC3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one
SMILESCSc1cc(C)[nH]c(=O)c1CNc1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC3OCCO3)CC1)O2
InChIInChI=1S/C39H53N5O6S/c1-23-16-33(51-7)31(38(45)42-23)19-40-32-17-30(27-8-13-34(41-18-27)44-20-24(2)48-25(3)21-44)37-36(26(32)4)49-39(5,50-37)28-9-11-29(12-10-28)43(6)22-35-46-14-15-47-35/h8,13,16-18,24-25,28-29,35,40H,9-12,14-15,19-22H2,1-7H3,(H,42,45)
InChIKeyKMQXUEXJRGUAMZ-UHFFFAOYSA-N
MW719.95 g/mol
LogP6.35
Rot. Bonds10

About 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one

3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one (PubChem CID 170006784) has the molecular formula C39H53N5O6S and a molecular weight of 719.95 g/mol. Its IUPAC name is 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one
PubChem CID170006784
Molecular FormulaC39H53N5O6S
Molecular Weight719.95 g/mol
Exact Mass719.37
IUPAC Name3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one
SMILESCSc1cc(C)[nH]c(=O)c1CNc1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC3OCCO3)CC1)O2
InChIInChI=1S/C39H53N5O6S/c1-23-16-33(51-7)31(38(45)42-23)19-40-32-17-30(27-8-13-34(41-18-27)44-20-24(2)48-25(3)21-44)37-36(26(32)4)49-39(5,50-37)28-9-11-29(12-10-28)43(6)22-35-46-14-15-47-35/h8,13,16-18,24-25,28-29,35,40H,9-12,14-15,19-22H2,1-7H3,(H,42,45)
InChIKeyKMQXUEXJRGUAMZ-UHFFFAOYSA-N
XLogP6.35
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one (CID 170006784) is 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one is CSc1cc(C)[nH]c(=O)c1CNc1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC3OCCO3)CC1)O2.
What is the InChIKey of 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one?
The InChIKey is KMQXUEXJRGUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O6S/c1-23-16-33(51-7)31(38(45)42-23)19-40-32-17-30(27-8-13-34(41-18-27)44-20-24(2)48-25(3)21-44)37-36(26(32)4)49-39(5,50-37)28-9-11-29(12-10-28)43(6)22-35-46-14-15-47-35/h8,13,16-18,24-25,28-29,35,40H,9-12,14-15,19-22H2,1-7H3,(H,42,45).
What are the key properties of 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one?
3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one has a molecular weight of 719.95 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 170006784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).