tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide

C113H125BrN8O9 — CID 158093609

IUPACtris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide
SMILESBr.C.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.[H][H]
InChIInChI=1S/C28H28N2O3.3C28H30N2O2.CH4.BrH.H2/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;3*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;;;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);3*1-12,19,25H,13-18,20H2,(H2,29,31);1H4;2*1H/t24-;3*25-;;;/m1111.../s1
InChIKeyUCLAGQXPRYFEJF-FBHXJGOCSA-N
MW1819.19 g/mol
LogP16.93
Rot. Bonds28

About tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide

tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide (PubChem CID 158093609) has the molecular formula C113H125BrN8O9 and a molecular weight of 1819.19 g/mol. Its IUPAC name is tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide.

Molecular Properties

Compound Nametris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide
PubChem CID158093609
Molecular FormulaC113H125BrN8O9
Molecular Weight1819.19 g/mol
Exact Mass1816.88
IUPAC Nametris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide
SMILESBr.C.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.[H][H]
InChIInChI=1S/C28H28N2O3.3C28H30N2O2.CH4.BrH.H2/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;3*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;;;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);3*1-12,19,25H,13-18,20H2,(H2,29,31);1H4;2*1H/t24-;3*25-;;;/m1111.../s1
InChIKeyUCLAGQXPRYFEJF-FBHXJGOCSA-N
XLogP16.93
TPSA239.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.19
LogP ≤ 516.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide with MolForge

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Related Compounds

2-[1-[2-(2,3-Dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746806
[4-[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methoxy]phenyl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
CID 135015214
[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
CID 135015217
[4-[[3-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[2,3,4,5,6-pentakis[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methoxy]phenyl]-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
CID 135015218
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;toluene
CID 10006834
2-[1-[2-(2,3-Dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
CID 19746805
2-[1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;toluene
CID 22340519
2-Oxodarifenacin
CID 22842828
Diphenyl[(3S)-1-[2-oxo-2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine-3-yl]acetamide
CID 22842829
2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide
CID 57539209
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,2-diphenyl-2-pyrrolidin-3-ylacetamide
CID 67364252
2-[1-[2-(2,3-Dihydro-1-benzofuran-5-yl)-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2,2-diphenylacetamide
CID 68889572

Frequently Asked Questions

What is the IUPAC name of tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide?
The IUPAC name of tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide (CID 158093609) is tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide.
What is the SMILES notation for tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide?
The canonical SMILES for tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide is Br.C.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CC(=O)c2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.[H][H].
What is the InChIKey of tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide?
The InChIKey is UCLAGQXPRYFEJF-FBHXJGOCSA-N. The full InChI is InChI=1S/C28H28N2O3.3C28H30N2O2.CH4.BrH.H2/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;3*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;;;/h1-12,17,24H,13-16,18-19H2,(H2,29,32);3*1-12,19,25H,13-18,20H2,(H2,29,31);1H4;2*1H/t24-;3*25-;;;/m1111.../s1.
What are the key properties of tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide?
tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide has a molecular weight of 1819.19 g/mol, XLogP of 16.93, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;methane;molecular hydrogen;hydrobromide is sourced from PubChem (CID 158093609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).