N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C25H29N3O6 — CID 46424582

IUPACN-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2CC(C(=O)Nc3ccc4oc(C(C)(C)C)nc4c3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C25H29N3O6/c1-25(2,3)24-27-17-10-15(7-8-18(17)34-24)26-23(30)14-9-21(29)28(13-14)16-11-19(31-4)22(33-6)20(12-16)32-5/h7-8,10-12,14H,9,13H2,1-6H3,(H,26,30)
InChIKeyPEJOQJDIGNDGHL-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.14
Rot. Bonds6

About N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 46424582) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID46424582
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(N2CC(C(=O)Nc3ccc4oc(C(C)(C)C)nc4c3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C25H29N3O6/c1-25(2,3)24-27-17-10-15(7-8-18(17)34-24)26-23(30)14-9-21(29)28(13-14)16-11-19(31-4)22(33-6)20(12-16)32-5/h7-8,10-12,14H,9,13H2,1-6H3,(H,26,30)
InChIKeyPEJOQJDIGNDGHL-UHFFFAOYSA-N
XLogP4.14
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424665
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55620201
1-(4-methoxyphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 6484633
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520234
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55624339
(3S)-5-oxo-1-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 40634799
(3R)-N-(4-methylsulfonylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 30840186
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
N-(6-methyl-2-pyridinyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578122
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 7438951
N-(4-butylphenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55569865
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 46424582) is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc(N2CC(C(=O)Nc3ccc4oc(C(C)(C)C)nc4c3)CC2=O)cc(OC)c1OC.
What is the InChIKey of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is PEJOQJDIGNDGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)24-27-17-10-15(7-8-18(17)34-24)26-23(30)14-9-21(29)28(13-14)16-11-19(31-4)22(33-6)20(12-16)32-5/h7-8,10-12,14H,9,13H2,1-6H3,(H,26,30).
What are the key properties of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46424582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).