2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione

C30H41N3O3 — CID 127029403

IUPAC2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(CCCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C30H41N3O3/c1-36-26-16-14-25(15-17-26)24-32-22-20-31(21-23-32)18-10-6-4-2-3-5-7-11-19-33-29(34)27-12-8-9-13-28(27)30(33)35/h8-9,12-17H,2-7,10-11,18-24H2,1H3
InChIKeyUMMYBTRWJANLOM-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.23
Rot. Bonds14

About 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione

2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione (PubChem CID 127029403) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione
PubChem CID127029403
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(CCCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C30H41N3O3/c1-36-26-16-14-25(15-17-26)24-32-22-20-31(21-23-32)18-10-6-4-2-3-5-7-11-19-33-29(34)27-12-8-9-13-28(27)30(33)35/h8-9,12-17H,2-7,10-11,18-24H2,1H3
InChIKeyUMMYBTRWJANLOM-UHFFFAOYSA-N
XLogP5.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione?
The IUPAC name of 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione (CID 127029403) is 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione?
The canonical SMILES for 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione is COc1ccc(CN2CCN(CCCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione?
The InChIKey is UMMYBTRWJANLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-36-26-16-14-25(15-17-26)24-32-22-20-31(21-23-32)18-10-6-4-2-3-5-7-11-19-33-29(34)27-12-8-9-13-28(27)30(33)35/h8-9,12-17H,2-7,10-11,18-24H2,1H3.
What are the key properties of 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione?
2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione has a molecular weight of 491.68 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]decyl]isoindole-1,3-dione is sourced from PubChem (CID 127029403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).