6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione

C41H54N4O3 — CID 90656118

IUPAC6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C41H54N4O3/c42-37-22-21-36-39-34(37)18-9-19-35(39)40(46)45(41(36)47)24-6-1-2-7-29-48-38-20-10-16-32-30(12-8-17-33(32)38)13-11-23-43-25-27-44(28-26-43)31-14-4-3-5-15-31/h9-10,16,18-22,30-31H,1-8,11-15,17,23-29,42H2
InChIKeyFXSQHPHHAIFUIN-UHFFFAOYSA-N
MW650.91 g/mol
LogP7.81
Rot. Bonds13

About 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 90656118) has the molecular formula C41H54N4O3 and a molecular weight of 650.91 g/mol. Its IUPAC name is 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione
PubChem CID90656118
Molecular FormulaC41H54N4O3
Molecular Weight650.91 g/mol
Exact Mass650.42
IUPAC Name6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIInChI=1S/C41H54N4O3/c42-37-22-21-36-39-34(37)18-9-19-35(39)40(46)45(41(36)47)24-6-1-2-7-29-48-38-20-10-16-32-30(12-8-17-33(32)38)13-11-23-43-25-27-44(28-26-43)31-14-4-3-5-15-31/h9-10,16,18-22,30-31H,1-8,11-15,17,23-29,42H2
InChIKeyFXSQHPHHAIFUIN-UHFFFAOYSA-N
XLogP7.81
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione (CID 90656118) is 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O.
What is the InChIKey of 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FXSQHPHHAIFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N4O3/c42-37-22-21-36-39-34(37)18-9-19-35(39)40(46)45(41(36)47)24-6-1-2-7-29-48-38-20-10-16-32-30(12-8-17-33(32)38)13-11-23-43-25-27-44(28-26-43)31-14-4-3-5-15-31/h9-10,16,18-22,30-31H,1-8,11-15,17,23-29,42H2.
What are the key properties of 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 650.91 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 90656118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).