[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate

C30H46N4O4 — CID 3069581

IUPAC[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C30H46N4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3
InChIKeyLTCAJIRQSDBOTB-UHFFFAOYSA-N
MW526.72 g/mol
LogP4.43
Rot. Bonds14

About [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate

[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate (PubChem CID 3069581) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate.

Molecular Properties

Compound Name[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
PubChem CID3069581
Molecular FormulaC30H46N4O4
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C30H46N4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3
InChIKeyLTCAJIRQSDBOTB-UHFFFAOYSA-N
XLogP4.43
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate with MolForge

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Related Compounds

[8,11-Dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565359
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565433
Methyl 2-[3-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
CID 44586482
US9802924, Entry 26
CID 86274099
Cyclohexanecarboxylic acid, 1-((2,5-dioxo-1-pyrrolidinyl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6448269
Hexanoic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)-
CID 6448270
2-Nonenoic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)-
CID 6448271
Cyclohexanecarboxylic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
CID 6448274
Decanoic acid, 1-((octahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
CID 6448275
(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 98777501
[(5R)-3-(6-morpholin-4-yl-3-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 171350908
3-[1-(2-Cyclohexylacetyl)piperidin-3-YL]-1-(2-methoxyethyl)-1H,2H,3H-imidazo[4,5-B]pyridin-2-one
CID 124044063

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?
The IUPAC name of [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate (CID 3069581) is [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate.
What is the SMILES notation for [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?
The canonical SMILES for [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?
The InChIKey is LTCAJIRQSDBOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3.
What are the key properties of [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?
[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate has a molecular weight of 526.72 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate is sourced from PubChem (CID 3069581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).