tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate

C25H28Cl2N4O4 — CID 86635417

IUPACtert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(33)29-9-5-6-14-10-16-20(12-21(14)34-4)30-13-17(23(28)32)22(16)31-15-7-8-18(26)19(27)11-15/h7-8,10-13H,5-6,9H2,1-4H3,(H2,28,32)(H,29,33)(H,30,31)
InChIKeyFRDLNUUVCSLGIM-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.85
Rot. Bonds8

About tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate

tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate (PubChem CID 86635417) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate
PubChem CID86635417
Molecular FormulaC25H28Cl2N4O4
Molecular Weight519.43 g/mol
Exact Mass518.15
IUPAC Nametert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(33)29-9-5-6-14-10-16-20(12-21(14)34-4)30-13-17(23(28)32)22(16)31-15-7-8-18(26)19(27)11-15/h7-8,10-13H,5-6,9H2,1-4H3,(H2,28,32)(H,29,33)(H,30,31)
InChIKeyFRDLNUUVCSLGIM-UHFFFAOYSA-N
XLogP5.85
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate (CID 86635417) is tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate is COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate?
The InChIKey is FRDLNUUVCSLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(33)29-9-5-6-14-10-16-20(12-21(14)34-4)30-13-17(23(28)32)22(16)31-15-7-8-18(26)19(27)11-15/h7-8,10-13H,5-6,9H2,1-4H3,(H2,28,32)(H,29,33)(H,30,31).
What are the key properties of tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate?
tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate has a molecular weight of 519.43 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-carbamoyl-4-(3,4-dichloroanilino)-7-methoxyquinolin-6-yl]propyl]carbamate is sourced from PubChem (CID 86635417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).