(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

C26H29N3O4 — CID 98582039

IUPAC(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@](CC(=O)N2C[C@H]3CC[C@H]2C3)(c2ccccc2)C(=O)N1CCCOc1cccnc1
InChIInChI=1S/C26H29N3O4/c30-23-15-26(20-6-2-1-3-7-20,16-24(31)29-18-19-9-10-21(29)14-19)25(32)28(23)12-5-13-33-22-8-4-11-27-17-22/h1-4,6-8,11,17,19,21H,5,9-10,12-16,18H2/t19-,21-,26-/m0/s1
InChIKeyPIGYSKAOAMJDGD-ZVOVDXHFSA-N
MW447.54 g/mol
LogP2.95
Rot. Bonds8

About (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (PubChem CID 98582039) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
PubChem CID98582039
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@](CC(=O)N2C[C@H]3CC[C@H]2C3)(c2ccccc2)C(=O)N1CCCOc1cccnc1
InChIInChI=1S/C26H29N3O4/c30-23-15-26(20-6-2-1-3-7-20,16-24(31)29-18-19-9-10-21(29)14-19)25(32)28(23)12-5-13-33-22-8-4-11-27-17-22/h1-4,6-8,11,17,19,21H,5,9-10,12-16,18H2/t19-,21-,26-/m0/s1
InChIKeyPIGYSKAOAMJDGD-ZVOVDXHFSA-N
XLogP2.95
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (CID 98582039) is (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is O=C1C[C@](CC(=O)N2C[C@H]3CC[C@H]2C3)(c2ccccc2)C(=O)N1CCCOc1cccnc1.
What is the InChIKey of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The InChIKey is PIGYSKAOAMJDGD-ZVOVDXHFSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-23-15-26(20-6-2-1-3-7-20,16-24(31)29-18-19-9-10-21(29)14-19)25(32)28(23)12-5-13-33-22-8-4-11-27-17-22/h1-4,6-8,11,17,19,21H,5,9-10,12-16,18H2/t19-,21-,26-/m0/s1.
What are the key properties of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98582039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).