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

C39H56N4O3 — CID 90656119

IUPAC2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
SMILESCN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C39H56N4O3/c1-40(2)32-20-21-35-36(29-32)39(45)43(38(35)44)23-8-3-4-9-28-46-37-19-11-17-33-30(13-10-18-34(33)37)14-12-22-41-24-26-42(27-25-41)31-15-6-5-7-16-31/h11,17,19-21,29-31H,3-10,12-16,18,22-28H2,1-2H3
InChIKeyHHJGRBDKYZTYNV-UHFFFAOYSA-N
MW628.90 g/mol
LogP7.14
Rot. Bonds14

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

2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione (PubChem CID 90656119) has the molecular formula C39H56N4O3 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
PubChem CID90656119
Molecular FormulaC39H56N4O3
Molecular Weight628.90 g/mol
Exact Mass628.44
IUPAC Name2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione
SMILESCN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C39H56N4O3/c1-40(2)32-20-21-35-36(29-32)39(45)43(38(35)44)23-8-3-4-9-28-46-37-19-11-17-33-30(13-10-18-34(33)37)14-12-22-41-24-26-42(27-25-41)31-15-6-5-7-16-31/h11,17,19-21,29-31H,3-10,12-16,18,22-28H2,1-2H3
InChIKeyHHJGRBDKYZTYNV-UHFFFAOYSA-N
XLogP7.14
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 57.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The IUPAC name of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione (CID 90656119) is 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The canonical SMILES for 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione is CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O.
What is the InChIKey of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
The InChIKey is HHJGRBDKYZTYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O3/c1-40(2)32-20-21-35-36(29-32)39(45)43(38(35)44)23-8-3-4-9-28-46-37-19-11-17-33-30(13-10-18-34(33)37)14-12-22-41-24-26-42(27-25-41)31-15-6-5-7-16-31/h11,17,19-21,29-31H,3-10,12-16,18,22-28H2,1-2H3.
What are the key properties of 2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione?
2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione has a molecular weight of 628.90 g/mol, XLogP of 7.14, 14 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)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)isoindole-1,3-dione is sourced from PubChem (CID 90656119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).