2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione

C29H27ClN4O3 — CID 629887

IUPAC2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2ncccc2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3/c1-18(7-6-16-34-28(35)21-8-3-4-9-22(21)29(34)36)32-24-17-25(37-2)27(23-10-5-15-31-26(23)24)33-20-13-11-19(30)12-14-20/h3-5,8-15,17-18,32-33H,6-7,16H2,1-2H3
InChIKeyIVELRALGFDXGCZ-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.52
Rot. Bonds9

About 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione

2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione (PubChem CID 629887) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
PubChem CID629887
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2ncccc2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3/c1-18(7-6-16-34-28(35)21-8-3-4-9-22(21)29(34)36)32-24-17-25(37-2)27(23-10-5-15-31-26(23)24)33-20-13-11-19(30)12-14-20/h3-5,8-15,17-18,32-33H,6-7,16H2,1-2H3
InChIKeyIVELRALGFDXGCZ-UHFFFAOYSA-N
XLogP6.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione (CID 629887) is 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione is COc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2ncccc2c1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The InChIKey is IVELRALGFDXGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-18(7-6-16-34-28(35)21-8-3-4-9-22(21)29(34)36)32-24-17-25(37-2)27(23-10-5-15-31-26(23)24)33-20-13-11-19(30)12-14-20/h3-5,8-15,17-18,32-33H,6-7,16H2,1-2H3.
What are the key properties of 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione has a molecular weight of 515.01 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 629887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).