6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide

C29H33N7O4 — CID 25174402

IUPAC6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1cccc(N2Cc3cc(OCCN4CCOCC4)ccc3C2=O)n1
InChIInChI=1S/C29H33N7O4/c37-28(33-25-19-31-7-6-26(25)35-10-8-30-9-11-35)24-2-1-3-27(32-24)36-20-21-18-22(4-5-23(21)29(36)38)40-17-14-34-12-15-39-16-13-34/h1-7,18-19,30H,8-17,20H2,(H,33,37)
InChIKeyJUCGLOUJQLQCOA-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.01
Rot. Bonds8

About 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide

6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 25174402) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID25174402
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1cccc(N2Cc3cc(OCCN4CCOCC4)ccc3C2=O)n1
InChIInChI=1S/C29H33N7O4/c37-28(33-25-19-31-7-6-26(25)35-10-8-30-9-11-35)24-2-1-3-27(32-24)36-20-21-18-22(4-5-23(21)29(36)38)40-17-14-34-12-15-39-16-13-34/h1-7,18-19,30H,8-17,20H2,(H,33,37)
InChIKeyJUCGLOUJQLQCOA-UHFFFAOYSA-N
XLogP2.01
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide (CID 25174402) is 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1cccc(N2Cc3cc(OCCN4CCOCC4)ccc3C2=O)n1.
What is the InChIKey of 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is JUCGLOUJQLQCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c37-28(33-25-19-31-7-6-26(25)35-10-8-30-9-11-35)24-2-1-3-27(32-24)36-20-21-18-22(4-5-23(21)29(36)38)40-17-14-34-12-15-39-16-13-34/h1-7,18-19,30H,8-17,20H2,(H,33,37).
What are the key properties of 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 25174402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).