2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C20H24N4O2 — CID 50943090

IUPAC2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIInChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25)
InChIKeyRQJRYJMBMVWZEY-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.74
Rot. Bonds4

About 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943090) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943090
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIInChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25)
InChIKeyRQJRYJMBMVWZEY-UHFFFAOYSA-N
XLogP1.74
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943090) is 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is Cn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1.
What is the InChIKey of 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is RQJRYJMBMVWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25).
What are the key properties of 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).