(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid

C31H33F3N3O6+ — CID 135800914

IUPAC(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CC[NH+](Cc5ccccc5)CC4)ccc(c23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O4.C2HF3O2/c1-2-7-25(29(35)36)32-27(33)22-11-6-10-21-24(13-12-23(26(21)22)28(32)34)30-20-14-16-31(17-15-20)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36);(H,6,7)/p+1/t25-;/m1./s1
InChIKeyUQMBZSCKFPVVAL-VQIWEWKSSA-O
MW600.61 g/mol
LogP3.98
Rot. Bonds8

About (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 135800914) has the molecular formula C31H33F3N3O6+ and a molecular weight of 600.61 g/mol. Its IUPAC name is (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID135800914
Molecular FormulaC31H33F3N3O6+
Molecular Weight600.61 g/mol
Exact Mass600.23
IUPAC Name(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CC[NH+](Cc5ccccc5)CC4)ccc(c23)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O4.C2HF3O2/c1-2-7-25(29(35)36)32-27(33)22-11-6-10-21-24(13-12-23(26(21)22)28(32)34)30-20-14-16-31(17-15-20)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36);(H,6,7)/p+1/t25-;/m1./s1
InChIKeyUQMBZSCKFPVVAL-VQIWEWKSSA-O
XLogP3.98
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.61
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid (CID 135800914) is (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid is CCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CC[NH+](Cc5ccccc5)CC4)ccc(c23)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UQMBZSCKFPVVAL-VQIWEWKSSA-O. The full InChI is InChI=1S/C29H31N3O4.C2HF3O2/c1-2-7-25(29(35)36)32-27(33)22-11-6-10-21-24(13-12-23(26(21)22)28(32)34)30-20-14-16-31(17-15-20)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36);(H,6,7)/p+1/t25-;/m1./s1.
What are the key properties of (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135800914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).