1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide

C21H21N3O5 — CID 110609757

IUPAC1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cccc4nc(C)oc34)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O5/c1-12-22-15-5-4-6-16(20(15)29-12)23-21(26)13-9-19(25)24(11-13)14-7-8-17(27-2)18(10-14)28-3/h4-8,10,13H,9,11H2,1-3H3,(H,23,26)
InChIKeyMJQOYYKANKFICP-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.15
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide

1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 110609757) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID110609757
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cccc4nc(C)oc34)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O5/c1-12-22-15-5-4-6-16(20(15)29-12)23-21(26)13-9-19(25)24(11-13)14-7-8-17(27-2)18(10-14)28-3/h4-8,10,13H,9,11H2,1-3H3,(H,23,26)
InChIKeyMJQOYYKANKFICP-UHFFFAOYSA-N
XLogP3.15
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 46569487
1-(3,4-dimethoxyphenyl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134060422
(3S)-1-(3,4-dimethoxyphenyl)-5-oxo-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)pyrrolidine-3-carboxamide
CID 51653166
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090
(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51933943
(3R)-1-(3-methoxyphenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 1260283
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55620201
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42949120
(3R)-1-(4-bromophenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109940
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide (CID 110609757) is 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3cccc4nc(C)oc34)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MJQOYYKANKFICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-22-15-5-4-6-16(20(15)29-12)23-21(26)13-9-19(25)24(11-13)14-7-8-17(27-2)18(10-14)28-3/h4-8,10,13H,9,11H2,1-3H3,(H,23,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 110609757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).