[1-[(3aS,7aR)-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 13304606

IUPAC[1-[(3aS,7aR)-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)[C@H]2CCCC[C@H]2C1=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/t24?,25-,26+
InChIKeyLTCAJIRQSDBOTB-NXMIGULDSA-N
MW526.72 g/mol
LogP4.43
Rot. Bonds14

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

[1-[(3aS,7aR)-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 13304606) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is [1-[(3aS,7aR)-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-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
PubChem CID13304606
Molecular FormulaC30H46N4O4
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name[1-[(3aS,7aR)-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)[C@H]2CCCC[C@H]2C1=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/t24?,25-,26+
InChIKeyLTCAJIRQSDBOTB-NXMIGULDSA-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-[(3aS,7aR)-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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Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-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-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate (CID 13304606) is [1-[(3aS,7aR)-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-[(3aS,7aR)-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-[(3aS,7aR)-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)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-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-NXMIGULDSA-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/t24?,25-,26+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?
[1-[(3aS,7aR)-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-[(3aS,7aR)-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 13304606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).