[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

C20H27N3O3 — CID 127245261

IUPAC[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCC(O)(CN4CCN(C)CC4)C3)ccc2o1
InChIInChI=1S/C20H27N3O3/c1-15-11-17-12-16(3-4-18(17)26-15)19(24)23-6-5-20(25,14-23)13-22-9-7-21(2)8-10-22/h3-4,11-12,25H,5-10,13-14H2,1-2H3
InChIKeyHUZLPTBTWDRSNB-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.57
Rot. Bonds3

About [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 127245261) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID127245261
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCC(O)(CN4CCN(C)CC4)C3)ccc2o1
InChIInChI=1S/C20H27N3O3/c1-15-11-17-12-16(3-4-18(17)26-15)19(24)23-6-5-20(25,14-23)13-22-9-7-21(2)8-10-22/h3-4,11-12,25H,5-10,13-14H2,1-2H3
InChIKeyHUZLPTBTWDRSNB-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245263
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124985934
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
[2-(dimethylamino)pyrimidin-5-yl]-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124976429
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 127248073
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 124942181
(3-fluoro-4-methoxyphenyl)-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 127248054
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 132770902
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70752590

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 127245261) is [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is Cc1cc2cc(C(=O)N3CCC(O)(CN4CCN(C)CC4)C3)ccc2o1.
What is the InChIKey of [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is HUZLPTBTWDRSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-11-17-12-16(3-4-18(17)26-15)19(24)23-6-5-20(25,14-23)13-22-9-7-21(2)8-10-22/h3-4,11-12,25H,5-10,13-14H2,1-2H3.
What are the key properties of [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone has a molecular weight of 357.45 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 127245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).