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

C28H31N5O4 — CID 58042036

IUPAC(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C28H31N5O4/c1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35/h4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36)/t28-/m1/s1
InChIKeyJFMMYYZYXMMPJA-MUUNZHRXSA-N
MW501.59 g/mol
LogP1.27
Rot. Bonds6

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

(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58042036) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58042036
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C28H31N5O4/c1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35/h4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36)/t28-/m1/s1
InChIKeyJFMMYYZYXMMPJA-MUUNZHRXSA-N
XLogP1.27
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58042036) is (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cn2)CC1.
What is the InChIKey of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is JFMMYYZYXMMPJA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-3-31-10-12-32(13-11-31)18-22-6-4-20(16-29-22)8-9-28(15-25(34)30-27(28)36)19-33-17-21-5-7-23(37-2)14-24(21)26(33)35/h4-7,14,16H,3,10-13,15,17-19H2,1-2H3,(H,30,34,36)/t28-/m1/s1.
What are the key properties of (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 501.59 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).