N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide

C21H13Cl4N3O3 — CID 134160199

IUPACN-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H13Cl4N3O3/c22-15-13-14(16(23)18(25)17(15)24)21(31)28(20(13)30)9-3-7-12(29)27-11-6-1-4-10-5-2-8-26-19(10)11/h1-2,4-6,8H,3,7,9H2,(H,27,29)
InChIKeyWNFHPJRKNCCXCL-UHFFFAOYSA-N
MW497.17 g/mol
LogP5.86
Rot. Bonds5

About N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide

N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 134160199) has the molecular formula C21H13Cl4N3O3 and a molecular weight of 497.17 g/mol. Its IUPAC name is N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID134160199
Molecular FormulaC21H13Cl4N3O3
Molecular Weight497.17 g/mol
Exact Mass494.97
IUPAC NameN-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H13Cl4N3O3/c22-15-13-14(16(23)18(25)17(15)24)21(31)28(20(13)30)9-3-7-12(29)27-11-6-1-4-10-5-2-8-26-19(10)11/h1-2,4-6,8H,3,7,9H2,(H,27,29)
InChIKeyWNFHPJRKNCCXCL-UHFFFAOYSA-N
XLogP5.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.17
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide (CID 134160199) is N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1cccc2cccnc12.
What is the InChIKey of N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is WNFHPJRKNCCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl4N3O3/c22-15-13-14(16(23)18(25)17(15)24)21(31)28(20(13)30)9-3-7-12(29)27-11-6-1-4-10-5-2-8-26-19(10)11/h1-2,4-6,8H,3,7,9H2,(H,27,29).
What are the key properties of N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide?
N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 497.17 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-8-yl-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 134160199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).