N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide

C33H33N3O5S — CID 68792373

IUPACN-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@@H]1COCCN1CC(=O)N(C)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H33N3O5S/c1-21-20-40-16-13-36(21)19-30(38)34(2)22-9-10-29-27(17-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)18-31(41-32(23)26)35-11-14-39-15-12-35/h3-10,17-18,21H,11-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyBXXKTKOBGLQJFN-OAQYLSRUSA-N
MW583.71 g/mol
LogP5.35
Rot. Bonds5

About N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide

N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide (PubChem CID 68792373) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
PubChem CID68792373
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC NameN-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide
SMILESC[C@@H]1COCCN1CC(=O)N(C)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H33N3O5S/c1-21-20-40-16-13-36(21)19-30(38)34(2)22-9-10-29-27(17-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)18-31(41-32(23)26)35-11-14-39-15-12-35/h3-10,17-18,21H,11-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyBXXKTKOBGLQJFN-OAQYLSRUSA-N
XLogP5.35
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The IUPAC name of N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide (CID 68792373) is N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide.
What is the SMILES notation for N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The canonical SMILES for N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide is C[C@@H]1COCCN1CC(=O)N(C)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1.
What is the InChIKey of N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
The InChIKey is BXXKTKOBGLQJFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-21-20-40-16-13-36(21)19-30(38)34(2)22-9-10-29-27(17-22)25-7-4-6-24(33(25)42-29)23-5-3-8-26-28(37)18-31(41-32(23)26)35-11-14-39-15-12-35/h3-10,17-18,21H,11-16,19-20H2,1-2H3/t21-/m1/s1.
What are the key properties of N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide?
N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide has a molecular weight of 583.71 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]acetamide is sourced from PubChem (CID 68792373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).