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

C28H38N8O3 — CID 135388864

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

[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388864) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid
• PubChem CID: 135388864
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid
• SMILES: CCCC1(CNC(=O)O)CCN(c2cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C28H38N8O3/c1-2-10-28(19-31-27(37)38)11-15-34(16-12-28)22-18-30-24-25(32-22)36(23-9-3-4-17-39-23)33-26(24)35-14-6-7-20-21(35)8-5-13-29-20/h5,8,13,18,23,31H,2-4,6-7,9-12,14-17,19H2,1H3,(H,37,38)
• InChIKey: KOTCPJCECJXQCO-UHFFFAOYSA-N
• XLogP: 4.66
• 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	534.67
LogP ≤ 5	4.66
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-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid?

The IUPAC name of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid (CID 135388864) is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid.

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

The canonical SMILES for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid is CCCC1(CNC(=O)O)CCN(c2cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n2)CC1.

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

The InChIKey is KOTCPJCECJXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-2-10-28(19-31-27(37)38)11-15-34(16-12-28)22-18-30-24-25(32-22)36(23-9-3-4-17-39-23)33-26(24)35-14-6-7-20-21(35)8-5-13-29-20/h5,8,13,18,23,31H,2-4,6-7,9-12,14-17,19H2,1H3,(H,37,38).

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

[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 534.67 g/mol, XLogP of 4.66, 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-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-propylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).