[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid

C28H32N8O3 — CID 135388209

About [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid

[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid (PubChem CID 135388209) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
• PubChem CID: 135388209
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
• SMILES: COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)O)C4)nc32)cc1
• InChI: InChI=1S/C28H32N8O3/c1-28(17-31-27(37)38)11-14-34(18-28)23-15-30-24-25(32-23)36(16-19-7-9-20(39-2)10-8-19)33-26(24)35-13-4-5-21-22(35)6-3-12-29-21/h3,6-10,12,15,31H,4-5,11,13-14,16-18H2,1-2H3,(H,37,38)
• InChIKey: OXJMMEWXDBCPCI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?

The IUPAC name of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid (CID 135388209) is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid.

What is the SMILES notation for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?

The canonical SMILES for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid is COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)O)C4)nc32)cc1.

What is the InChIKey of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?

The InChIKey is OXJMMEWXDBCPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-28(17-31-27(37)38)11-14-34(18-28)23-15-30-24-25(32-23)36(16-19-7-9-20(39-2)10-8-19)33-26(24)35-13-4-5-21-22(35)6-3-12-29-21/h3,6-10,12,15,31H,4-5,11,13-14,16-18H2,1-2H3,(H,37,38).

What are the key properties of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?

[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 528.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 135388209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).