2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C19H22N4O2 — CID 146142957

IUPAC2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc([C@H]2CCCN2C(=O)Cc2coc3c(C)c(C)ccc23)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-11-6-7-15-14(10-25-18(15)12(11)2)9-17(24)23-8-4-5-16(23)19-20-13(3)21-22-19/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,22)/t16-/m1/s1
InChIKeyRYXXFJDIDALJAX-MRXNPFEDSA-N
MW338.41 g/mol
LogP3.38
Rot. Bonds3

About 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 146142957) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID146142957
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc([C@H]2CCCN2C(=O)Cc2coc3c(C)c(C)ccc23)n[nH]1
InChIInChI=1S/C19H22N4O2/c1-11-6-7-15-14(10-25-18(15)12(11)2)9-17(24)23-8-4-5-16(23)19-20-13(3)21-22-19/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,22)/t16-/m1/s1
InChIKeyRYXXFJDIDALJAX-MRXNPFEDSA-N
XLogP3.38
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 119067262
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99930470
N-[[1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073286
2-(5-methoxy-2-pyridinyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128970102
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492142
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 90652084

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 146142957) is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1nc([C@H]2CCCN2C(=O)Cc2coc3c(C)c(C)ccc23)n[nH]1.
What is the InChIKey of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RYXXFJDIDALJAX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-11-6-7-15-14(10-25-18(15)12(11)2)9-17(24)23-8-4-5-16(23)19-20-13(3)21-22-19/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146142957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).