6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione

C31H42N2O2 — CID 57188187

IUPAC6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
SMILESCCCCCCCCNC(Cc1ccccc1)CC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3
InChIInChI=1S/C31H42N2O2/c1-3-4-5-6-7-11-18-32-25(20-23-12-9-8-10-13-23)21-24-14-15-26-22(2)19-28-27(30(26)31(24)35)16-17-29(34)33-28/h8-10,12-13,19,24-25,32H,3-7,11,14-18,20-21H2,1-2H3,(H,33,34)
InChIKeyGLIIHCCBJBVGFM-UHFFFAOYSA-N
MW474.69 g/mol
LogP6.58
Rot. Bonds12

About 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione

6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione (PubChem CID 57188187) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione.

Molecular Properties

Compound Name6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
PubChem CID57188187
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione
SMILESCCCCCCCCNC(Cc1ccccc1)CC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3
InChIInChI=1S/C31H42N2O2/c1-3-4-5-6-7-11-18-32-25(20-23-12-9-8-10-13-23)21-24-14-15-26-22(2)19-28-27(30(26)31(24)35)16-17-29(34)33-28/h8-10,12-13,19,24-25,32H,3-7,11,14-18,20-21H2,1-2H3,(H,33,34)
InChIKeyGLIIHCCBJBVGFM-UHFFFAOYSA-N
XLogP6.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The IUPAC name of 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione (CID 57188187) is 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione.
What is the SMILES notation for 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The canonical SMILES for 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione is CCCCCCCCNC(Cc1ccccc1)CC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3.
What is the InChIKey of 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
The InChIKey is GLIIHCCBJBVGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-3-4-5-6-7-11-18-32-25(20-23-12-9-8-10-13-23)21-24-14-15-26-22(2)19-28-27(30(26)31(24)35)16-17-29(34)33-28/h8-10,12-13,19,24-25,32H,3-7,11,14-18,20-21H2,1-2H3,(H,33,34).
What are the key properties of 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione?
6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione has a molecular weight of 474.69 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-[2-(octylamino)-3-phenylpropyl]-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione is sourced from PubChem (CID 57188187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).