2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione

C39H54N4O4 — CID 127039560

IUPAC2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
SMILESCN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1ccc3c(c1)CCCC3CCC(=O)N1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3
InChIKeyPMADXNIXEGVGGP-UHFFFAOYSA-N
MW642.89 g/mol
LogP6.66
Rot. Bonds13

About 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione

2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione (PubChem CID 127039560) has the molecular formula C39H54N4O4 and a molecular weight of 642.89 g/mol. Its IUPAC name is 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
PubChem CID127039560
Molecular FormulaC39H54N4O4
Molecular Weight642.89 g/mol
Exact Mass642.41
IUPAC Name2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
SMILESCN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1ccc3c(c1)CCCC3CCC(=O)N1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3
InChIKeyPMADXNIXEGVGGP-UHFFFAOYSA-N
XLogP6.66
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The IUPAC name of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione (CID 127039560) is 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The canonical SMILES for 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione is CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1ccc3c(c1)CCCC3CCC(=O)N1CCN(C3CCCCC3)CC1)C2=O.
What is the InChIKey of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The InChIKey is PMADXNIXEGVGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3.
What are the key properties of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione has a molecular weight of 642.89 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione is sourced from PubChem (CID 127039560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).