tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate

C25H29N3O6 — CID 86672430

IUPACtert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate
SMILESCN(C)C(=O)c1cc(-c2cccn2C(=O)OC(C)(C)C)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(31)28-8-6-7-19(28)17-13-16(23(30)26(4)5)14-18-20(29)15-21(33-22(17)18)27-9-11-32-12-10-27/h6-8,13-15H,9-12H2,1-5H3
InChIKeyQSEWDMSRFRJVSX-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate

tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate (PubChem CID 86672430) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate
PubChem CID86672430
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate
SMILESCN(C)C(=O)c1cc(-c2cccn2C(=O)OC(C)(C)C)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(31)28-8-6-7-19(28)17-13-16(23(30)26(4)5)14-18-20(29)15-21(33-22(17)18)27-9-11-32-12-10-27/h6-8,13-15H,9-12H2,1-5H3
InChIKeyQSEWDMSRFRJVSX-UHFFFAOYSA-N
XLogP3.58
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
8-[1-(3-methoxyphenyl)pyrrolidin-2-yl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 89051673
8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 127046318
methyl 2-morpholin-4-yl-4-oxo-8-(1H-pyrrol-2-yl)chromene-6-carboxylate
CID 174712994
8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
N,N-dimethyl-8-[(5-methyl-2,3-dihydroindol-1-yl)methyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 164600797
8-ethenyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid;methanol
CID 164600760
8-(4-acetylphenyl)-2-morpholin-4-ylchromen-4-one
CID 11710022
8-[[N-(2-cyanoethyl)-3,5-difluoroanilino]methyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 127046089
(6,8-dimethyl-2-morpholin-4-yl-4-oxochromen-7-yl) acetate
CID 21460188
tert-butyl 4-[[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate
CID 90815880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate (CID 86672430) is tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate is CN(C)C(=O)c1cc(-c2cccn2C(=O)OC(C)(C)C)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate?
The InChIKey is QSEWDMSRFRJVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)34-24(31)28-8-6-7-19(28)17-13-16(23(30)26(4)5)14-18-20(29)15-21(33-22(17)18)27-9-11-32-12-10-27/h6-8,13-15H,9-12H2,1-5H3.
What are the key properties of tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate?
tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(dimethylcarbamoyl)-2-morpholin-4-yl-4-oxochromen-8-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 86672430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).