3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide

C21H21N5O4 — CID 38940722

IUPAC3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccc(N3CCNC(=O)C3)nc1)C2=O
InChIInChI=1S/C21H21N5O4/c1-13-2-4-15-16(10-13)21(30)26(20(15)29)8-6-18(27)24-14-3-5-17(23-11-14)25-9-7-22-19(28)12-25/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,24,27)
InChIKeyPBINYZVFFHUUHD-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.95
Rot. Bonds5

About 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide

3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide (PubChem CID 38940722) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide
PubChem CID38940722
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccc(N3CCNC(=O)C3)nc1)C2=O
InChIInChI=1S/C21H21N5O4/c1-13-2-4-15-16(10-13)21(30)26(20(15)29)8-6-18(27)24-14-3-5-17(23-11-14)25-9-7-22-19(28)12-25/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,24,27)
InChIKeyPBINYZVFFHUUHD-UHFFFAOYSA-N
XLogP0.95
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide
CID 46473246
2-butylsulfanyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 38939794
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-3-piperidin-4-ylbutanamide
CID 119846038
3-cyclopentylsulfonyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide
CID 56795798
N-(4-imidazol-1-ylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 37186591
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55457228
2-(3-methoxyphenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 34599898
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38941036
2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 38939648
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-2-pyrrolidin-2-ylacetamide
CID 119846046
4-bromo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38941033
2-[(1S)-cyclopent-2-en-1-yl]-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 38940674

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide (CID 38940722) is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide is Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccc(N3CCNC(=O)C3)nc1)C2=O.
What is the InChIKey of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide?
The InChIKey is PBINYZVFFHUUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13-2-4-15-16(10-13)21(30)26(20(15)29)8-6-18(27)24-14-3-5-17(23-11-14)25-9-7-22-19(28)12-25/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,24,27).
What are the key properties of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide?
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide has a molecular weight of 407.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 38940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).