(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C27H22N4O4 — CID 58042135

IUPAC(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O4/c1-17-8-10-28-14-22(17)23-6-3-18(13-29-23)7-9-27(12-24(32)30-26(27)34)16-31-15-19-4-5-20(35-2)11-21(19)25(31)33/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1
InChIKeyBHFVKKAUVLXWJA-HHHXNRCGSA-N
MW466.50 g/mol
LogP2.50
Rot. Bonds4

About (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58042135) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58042135
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O4/c1-17-8-10-28-14-22(17)23-6-3-18(13-29-23)7-9-27(12-24(32)30-26(27)34)16-31-15-19-4-5-20(35-2)11-21(19)25(31)33/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1
InChIKeyBHFVKKAUVLXWJA-HHHXNRCGSA-N
XLogP2.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 58042135) is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is BHFVKKAUVLXWJA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-8-10-28-14-22(17)23-6-3-18(13-29-23)7-9-27(12-24(32)30-26(27)34)16-31-15-19-4-5-20(35-2)11-21(19)25(31)33/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1.
What are the key properties of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 466.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methyl-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).