tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C29H39FN6O3 — CID 177172504

About tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 177172504) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 177172504
• Molecular Formula: C29H39FN6O3
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.31
• IUPAC Name: tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NCCCN(C)C)c2cc1F
• InChI: InChI=1S/C29H39FN6O3/c1-29(2,3)39-28(37)36-14-12-35(13-15-36)27-9-8-20(19-32-27)23-17-24(31-10-7-11-34(4)5)21-16-22(30)26(38-6)18-25(21)33-23/h8-9,16-19H,7,10-15H2,1-6H3,(H,31,33)
• InChIKey: SAFDLLXGFVEZEM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 177172504) is tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is COc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NCCCN(C)C)c2cc1F.

What is the InChIKey of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is SAFDLLXGFVEZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-29(2,3)39-28(37)36-14-12-35(13-15-36)27-9-8-20(19-32-27)23-17-24(31-10-7-11-34(4)5)21-16-22(30)26(38-6)18-25(21)33-23/h8-9,16-19H,7,10-15H2,1-6H3,(H,31,33).

What are the key properties of tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[3-(dimethylamino)propylamino]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 177172504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).