2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one

C25H28N4O3 — CID 134800100

IUPAC2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(C1CCCN1C(=O)Cc1ccccn1)N1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H28N4O3/c30-23(16-19-7-3-4-12-26-19)28-13-5-9-22(28)25(32)27-14-10-20(11-15-27)29-17-18-6-1-2-8-21(18)24(29)31/h1-4,6-8,12,20,22H,5,9-11,13-17H2
InChIKeyWYDJTSXBADLUFO-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.26
Rot. Bonds4

About 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 134800100) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID134800100
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(C1CCCN1C(=O)Cc1ccccn1)N1CCC(N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H28N4O3/c30-23(16-19-7-3-4-12-26-19)28-13-5-9-22(28)25(32)27-14-10-20(11-15-27)29-17-18-6-1-2-8-21(18)24(29)31/h1-4,6-8,12,20,22H,5,9-11,13-17H2
InChIKeyWYDJTSXBADLUFO-UHFFFAOYSA-N
XLogP2.26
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one (CID 134800100) is 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one is O=C(C1CCCN1C(=O)Cc1ccccn1)N1CCC(N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is WYDJTSXBADLUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-23(16-19-7-3-4-12-26-19)28-13-5-9-22(28)25(32)27-14-10-20(11-15-27)29-17-18-6-1-2-8-21(18)24(29)31/h1-4,6-8,12,20,22H,5,9-11,13-17H2.
What are the key properties of 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 432.52 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134800100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).