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

C27H27FN4O4 — CID 58042095

IUPAC(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H27FN4O4/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35)/t27-/m1/s1
InChIKeyRCLVVZUNQCXMQL-HHHXNRCGSA-N
MW490.54 g/mol
LogP2.26
Rot. Bonds5

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58042095) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58042095
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H27FN4O4/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35)/t27-/m1/s1
InChIKeyRCLVVZUNQCXMQL-HHHXNRCGSA-N
XLogP2.26
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.26
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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 58042095) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is RCLVVZUNQCXMQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35)/t27-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 490.54 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).