methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate

C32H35F2N5O4 — CID 145203182

About methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate

methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate (PubChem CID 145203182) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
• PubChem CID: 145203182
• Molecular Formula: C32H35F2N5O4
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.27
• IUPAC Name: methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NC4(C)CC5CC6CC(C4)C6C5)cn(-c4ccc(F)cc4F)c3n2)CC1
• InChI: InChI=1S/C32H35F2N5O4/c1-32(15-18-11-19-13-20(16-32)23(19)12-18)36-30(41)24-17-39(26-5-3-21(33)14-25(26)34)29-22(28(24)40)4-6-27(35-29)37-7-9-38(10-8-37)31(42)43-2/h3-6,14,17-20,23H,7-13,15-16H2,1-2H3,(H,36,41)
• InChIKey: GKCPQJXRNLIZPJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate (CID 145203182) is methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NC4(C)CC5CC6CC(C4)C6C5)cn(-c4ccc(F)cc4F)c3n2)CC1.

What is the InChIKey of methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?

The InChIKey is GKCPQJXRNLIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-32(15-18-11-19-13-20(16-32)23(19)12-18)36-30(41)24-17-39(26-5-3-21(33)14-25(26)34)29-22(28(24)40)4-6-27(35-29)37-7-9-38(10-8-37)31(42)43-2/h3-6,14,17-20,23H,7-13,15-16H2,1-2H3,(H,36,41).

What are the key properties of methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?

methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 591.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 145203182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).