2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide

C24H33N5O3 — CID 24628746

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
SMILESCC(C)CC(C(=O)Nc1ccc(N2CCN(C)CC2)nc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H33N5O3/c1-16(2)14-20(29-23(31)18-6-4-5-7-19(18)24(29)32)22(30)26-17-8-9-21(25-15-17)28-12-10-27(3)11-13-28/h4-5,8-9,15-16,18-20H,6-7,10-14H2,1-3H3,(H,26,30)
InChIKeyVRNPOJANSKOXRT-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.14
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide (PubChem CID 24628746) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
PubChem CID24628746
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
SMILESCC(C)CC(C(=O)Nc1ccc(N2CCN(C)CC2)nc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H33N5O3/c1-16(2)14-20(29-23(31)18-6-4-5-7-19(18)24(29)32)22(30)26-17-8-9-21(25-15-17)28-12-10-27(3)11-13-28/h4-5,8-9,15-16,18-20H,6-7,10-14H2,1-3H3,(H,26,30)
InChIKeyVRNPOJANSKOXRT-UHFFFAOYSA-N
XLogP2.14
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 25395998
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-oxochromen-6-yl)pentanamide
CID 124840322
3-amino-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]butanamide
CID 120872707
N-[3-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24610805
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852
(2R)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylsulfanylpropanamide
CID 25396381
3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
CID 124726914
2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 98273921
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide (CID 24628746) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide is CC(C)CC(C(=O)Nc1ccc(N2CCN(C)CC2)nc1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide?
The InChIKey is VRNPOJANSKOXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16(2)14-20(29-23(31)18-6-4-5-7-19(18)24(29)32)22(30)26-17-8-9-21(25-15-17)28-12-10-27(3)11-13-28/h4-5,8-9,15-16,18-20H,6-7,10-14H2,1-3H3,(H,26,30).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide has a molecular weight of 439.56 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide is sourced from PubChem (CID 24628746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).