4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide

C35H30N6O5 — CID 164721284

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide
SMILESO=C1CCC(N2Cc3cc(OCCCC(=O)Nc4ccc(-c5ccc(-c6cc7ccncc7[nH]6)cc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C35H30N6O5/c42-32(2-1-15-46-26-8-9-27-25(16-26)20-41(35(27)45)30-10-12-33(43)40-34(30)44)39-31-11-7-24(18-37-31)21-3-5-22(6-4-21)28-17-23-13-14-36-19-29(23)38-28/h3-9,11,13-14,16-19,30,38H,1-2,10,12,15,20H2,(H,37,39,42)(H,40,43,44)
InChIKeySPDBFIURVFJJRW-UHFFFAOYSA-N
MW614.66 g/mol
LogP4.85
Rot. Bonds9

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide (PubChem CID 164721284) has the molecular formula C35H30N6O5 and a molecular weight of 614.66 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide
PubChem CID164721284
Molecular FormulaC35H30N6O5
Molecular Weight614.66 g/mol
Exact Mass614.23
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide
SMILESO=C1CCC(N2Cc3cc(OCCCC(=O)Nc4ccc(-c5ccc(-c6cc7ccncc7[nH]6)cc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C35H30N6O5/c42-32(2-1-15-46-26-8-9-27-25(16-26)20-41(35(27)45)30-10-12-33(43)40-34(30)44)39-31-11-7-24(18-37-31)21-3-5-22(6-4-21)28-17-23-13-14-36-19-29(23)38-28/h3-9,11,13-14,16-19,30,38H,1-2,10,12,15,20H2,(H,37,39,42)(H,40,43,44)
InChIKeySPDBFIURVFJJRW-UHFFFAOYSA-N
XLogP4.85
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide (CID 164721284) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide is O=C1CCC(N2Cc3cc(OCCCC(=O)Nc4ccc(-c5ccc(-c6cc7ccncc7[nH]6)cc5)cn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide?
The InChIKey is SPDBFIURVFJJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O5/c42-32(2-1-15-46-26-8-9-27-25(16-26)20-41(35(27)45)30-10-12-33(43)40-34(30)44)39-31-11-7-24(18-37-31)21-3-5-22(6-4-21)28-17-23-13-14-36-19-29(23)38-28/h3-9,11,13-14,16-19,30,38H,1-2,10,12,15,20H2,(H,37,39,42)(H,40,43,44).
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide?
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide has a molecular weight of 614.66 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[5-[4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-2-pyridinyl]butanamide is sourced from PubChem (CID 164721284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).