8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

C40H49N5O10S — CID 159079391

IUPAC8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.CC(=O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C22H29N3O5S.C18H20N2O5/c1-14(23-31(28)22(2,3)4)16-11-15(21(27)24(5)6)12-17-18(26)13-19(30-20(16)17)25-7-9-29-10-8-25;1-11(21)13-8-12(18(23)19(2)3)9-14-15(22)10-16(25-17(13)14)20-4-6-24-7-5-20/h11-13H,7-10H2,1-6H3;8-10H,4-7H2,1-3H3/t31-;/m1./s1
InChIKeyKAQXKFKTRGFFBU-JSSVAETHSA-N
MW791.92 g/mol
LogP4.14
Rot. Bonds7

About 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (PubChem CID 159079391) has the molecular formula C40H49N5O10S and a molecular weight of 791.92 g/mol. Its IUPAC name is 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
PubChem CID159079391
Molecular FormulaC40H49N5O10S
Molecular Weight791.92 g/mol
Exact Mass791.32
IUPAC Name8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.CC(=O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C22H29N3O5S.C18H20N2O5/c1-14(23-31(28)22(2,3)4)16-11-15(21(27)24(5)6)12-17-18(26)13-19(30-20(16)17)25-7-9-29-10-8-25;1-11(21)13-8-12(18(23)19(2)3)9-14-15(22)10-16(25-17(13)14)20-4-6-24-7-5-20/h11-13H,7-10H2,1-6H3;8-10H,4-7H2,1-3H3/t31-;/m1./s1
InChIKeyKAQXKFKTRGFFBU-JSSVAETHSA-N
XLogP4.14
TPSA172.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
8-(1-bromoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 160531552
tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate
CID 86672430
N,N-dimethyl-8-[(5-methyl-2,3-dihydroindol-1-yl)methyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 164600797
8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 127046318
8-ethenyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid;methanol
CID 164600760
8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 127046089
8-[1-(3-methoxyphenyl)pyrrolidin-2-yl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 89051673
8-bromo-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 86672414
N-[2-(dimethylamino)ethyl]-8-(1-hydroxyethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 58235055
(6,8-dimethyl-2-morpholin-4-yl-4-oxochromen-7-yl) acetate
CID 21460188
8-acetyl-N-[2-(dimethylamino)ethyl]-4-oxo-2-(2-propylmorpholin-4-yl)chromene-6-carboxamide
CID 123829839

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The IUPAC name of 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (CID 159079391) is 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.
What is the SMILES notation for 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The canonical SMILES for 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is CC(=N[S@](=O)C(C)(C)C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.CC(=O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The InChIKey is KAQXKFKTRGFFBU-JSSVAETHSA-N. The full InChI is InChI=1S/C22H29N3O5S.C18H20N2O5/c1-14(23-31(28)22(2,3)4)16-11-15(21(27)24(5)6)12-17-18(26)13-19(30-20(16)17)25-7-9-29-10-8-25;1-11(21)13-8-12(18(23)19(2)3)9-14-15(22)10-16(25-17(13)14)20-4-6-24-7-5-20/h11-13H,7-10H2,1-6H3;8-10H,4-7H2,1-3H3/t31-;/m1./s1.
What are the key properties of 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide has a molecular weight of 791.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is sourced from PubChem (CID 159079391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).