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

C29H31N3O4 — CID 135800915

IUPAC(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
SMILESCCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C29H31N3O4/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/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36)/t25-/m1/s1
InChIKeyQSVJOBGLONFEBZ-RUZDIDTESA-N
MW485.58 g/mol
LogP4.77
Rot. Bonds8

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

(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid (PubChem CID 135800915) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
PubChem CID135800915
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
SMILESCCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C29H31N3O4/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/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36)/t25-/m1/s1
InChIKeyQSVJOBGLONFEBZ-RUZDIDTESA-N
XLogP4.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[6-(2-hydroxyethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
CID 11653317
6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 11548873
N-(1-benzylpyrrolidin-3-yl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42889444
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
1-benzyl-N-(4-bromonaphthalen-1-yl)pyrrolidin-3-amine
CID 113384475
2-amino-4-anilino-N-(1-benzylpiperidin-4-yl)heptanamide
CID 122489070
N-(1-benzylpiperidin-4-yl)-2,3-dimethyl-1H-indol-7-amine
CID 68812331
N-(1-benzylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10568741
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
CID 15954891
N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]propanamide
CID 108556080
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The IUPAC name of (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid (CID 135800915) is (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid is CCC[C@H](C(=O)O)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(c23)C1=O.
What is the InChIKey of (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
The InChIKey is QSVJOBGLONFEBZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31N3O4/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/h3-6,8-13,20,25,30H,2,7,14-18H2,1H3,(H,35,36)/t25-/m1/s1.
What are the key properties of (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid?
(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid has a molecular weight of 485.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid is sourced from PubChem (CID 135800915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).