tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

C26H28ClN3O4 — CID 71208613

IUPACtert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)29-12-11-17(15-29)24(32)28-14-18-16-30(20-7-5-4-6-8-20)22-13-19(27)9-10-21(22)23(18)31/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,28,32)
InChIKeyDARYPMOAXTUYTC-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71208613) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID71208613
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Nametert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)29-12-11-17(15-29)24(32)28-14-18-16-30(20-7-5-4-6-8-20)22-13-19(27)9-10-21(22)23(18)31/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,28,32)
InChIKeyDARYPMOAXTUYTC-UHFFFAOYSA-N
XLogP4.52
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate 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 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 71208613) is tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DARYPMOAXTUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-26(2,3)34-25(33)29-12-11-17(15-29)24(32)28-14-18-16-30(20-7-5-4-6-8-20)22-13-19(27)9-10-21(22)23(18)31/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71208613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).