tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

C33H34ClFN4O3 — CID 146235945

About tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235945) has the molecular formula C33H34ClFN4O3 and a molecular weight of 589.11 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 146235945
• Molecular Formula: C33H34ClFN4O3
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.23
• IUPAC Name: tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
• SMILES: CC(C)c1ccccc1-c1c(C=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12
• InChI: InChI=1S/C33H34ClFN4O3/c1-20(2)21-10-6-7-11-22(21)28-27(19-40)36-31(38-14-16-39(17-15-38)32(41)42-33(3,4)5)24-18-25(34)29(37-30(24)28)23-12-8-9-13-26(23)35/h6-13,18-20H,14-17H2,1-5H3
• InChIKey: LUOXEFWUHLUSFC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235945) is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is CC(C)c1ccccc1-c1c(C=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12.

What is the InChIKey of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?

The InChIKey is LUOXEFWUHLUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O3/c1-20(2)21-10-6-7-11-22(21)28-27(19-40)36-31(38-14-16-39(17-15-38)32(41)42-33(3,4)5)24-18-25(34)29(37-30(24)28)23-12-8-9-13-26(23)35/h6-13,18-20H,14-17H2,1-5H3.

What are the key properties of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 589.11 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-formyl-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).