2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial

C28H35N3O4 — CID 166701714

IUPAC2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCOc1ccc(N2CCN(CCCCc3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)cc1
InChIInChI=1S/C28H35N3O4/c1-35-25-12-10-23(11-13-25)30-17-15-29(16-18-30)14-3-2-6-22-7-4-9-26-27(22)20-31(28(26)34)24(21-33)8-5-19-32/h4,7,9-13,19,21,24H,2-3,5-6,8,14-18,20H2,1H3
InChIKeyJASCSZFOUIEZPK-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.34
Rot. Bonds12

About 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial

2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial (PubChem CID 166701714) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
PubChem CID166701714
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCOc1ccc(N2CCN(CCCCc3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)cc1
InChIInChI=1S/C28H35N3O4/c1-35-25-12-10-23(11-13-25)30-17-15-29(16-18-30)14-3-2-6-22-7-4-9-26-27(22)20-31(28(26)34)24(21-33)8-5-19-32/h4,7,9-13,19,21,24H,2-3,5-6,8,14-18,20H2,1H3
InChIKeyJASCSZFOUIEZPK-UHFFFAOYSA-N
XLogP3.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
6-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-3-ol
CID 106802258
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial (CID 166701714) is 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial is COc1ccc(N2CCN(CCCCc3cccc4c3CN(C(C=O)CCC=O)C4=O)CC2)cc1.
What is the InChIKey of 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The InChIKey is JASCSZFOUIEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-35-25-12-10-23(11-13-25)30-17-15-29(16-18-30)14-3-2-6-22-7-4-9-26-27(22)20-31(28(26)34)24(21-33)8-5-19-32/h4,7,9-13,19,21,24H,2-3,5-6,8,14-18,20H2,1H3.
What are the key properties of 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial has a molecular weight of 477.61 g/mol, XLogP of 3.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 166701714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).