2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile

C26H26ClN3O3 — CID 118373915

IUPAC2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(N3CCC(C(=O)c4ccc5c(c4)CCO5)CC3)C2=O)ccc1Cl
InChIInChI=1S/C26H26ClN3O3/c27-22-3-1-17(13-21(22)15-28)16-30-11-7-23(26(30)32)29-9-5-18(6-10-29)25(31)20-2-4-24-19(14-20)8-12-33-24/h1-4,13-14,18,23H,5-12,16H2
InChIKeyQUWQKBILRGHRQU-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.84
Rot. Bonds5

About 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile

2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 118373915) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
PubChem CID118373915
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(N3CCC(C(=O)c4ccc5c(c4)CCO5)CC3)C2=O)ccc1Cl
InChIInChI=1S/C26H26ClN3O3/c27-22-3-1-17(13-21(22)15-28)16-30-11-7-23(26(30)32)29-9-5-18(6-10-29)25(31)20-2-4-24-19(14-20)8-12-33-24/h1-4,13-14,18,23H,5-12,16H2
InChIKeyQUWQKBILRGHRQU-UHFFFAOYSA-N
XLogP3.84
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile (CID 118373915) is 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC(N3CCC(C(=O)c4ccc5c(c4)CCO5)CC3)C2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is QUWQKBILRGHRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-22-3-1-17(13-21(22)15-28)16-30-11-7-23(26(30)32)29-9-5-18(6-10-29)25(31)20-2-4-24-19(14-20)8-12-33-24/h1-4,13-14,18,23H,5-12,16H2.
What are the key properties of 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 463.97 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118373915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).