1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one

C26H36N2O3 — CID 175299232

IUPAC1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccc2c(c1)CCO2)C1CCN(C2CCN(CC3CCCCCC3)C2=O)CC1
InChIInChI=1S/C26H36N2O3/c29-25(22-7-8-24-21(17-22)12-16-31-24)20-9-13-27(14-10-20)23-11-15-28(26(23)30)18-19-5-3-1-2-4-6-19/h7-8,17,19-20,23H,1-6,9-16,18H2
InChIKeyMKOLHJCVGWMVFM-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.09
Rot. Bonds5

About 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one

1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 175299232) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID175299232
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccc2c(c1)CCO2)C1CCN(C2CCN(CC3CCCCCC3)C2=O)CC1
InChIInChI=1S/C26H36N2O3/c29-25(22-7-8-24-21(17-22)12-16-31-24)20-9-13-27(14-10-20)23-11-15-28(26(23)30)18-19-5-3-1-2-4-6-19/h7-8,17,19-20,23H,1-6,9-16,18H2
InChIKeyMKOLHJCVGWMVFM-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 118373915
2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945875
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-3-yl)methanone
CID 116568338
9-azabicyclo[3.3.1]nonan-3-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 171945869
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
3,4-dihydro-2H-chromen-6-yl(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892569
2,3-dihydro-1-benzofuran-5-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 62718081
3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride
CID 70496467
2-(3-aminopyrrolidin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 63068559

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one (CID 175299232) is 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one is O=C(c1ccc2c(c1)CCO2)C1CCN(C2CCN(CC3CCCCCC3)C2=O)CC1.
What is the InChIKey of 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is MKOLHJCVGWMVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c29-25(22-7-8-24-21(17-22)12-16-31-24)20-9-13-27(14-10-20)23-11-15-28(26(23)30)18-19-5-3-1-2-4-6-19/h7-8,17,19-20,23H,1-6,9-16,18H2.
What are the key properties of 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one?
1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 424.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylmethyl)-3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 175299232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).