[1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C31H37N7O4 — CID 135388315

About [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388315) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
• PubChem CID: 135388315
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
• SMILES: COc1ccc(Cn2nc(N3CCC(CO)c4ccccc43)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1
• InChI: InChI=1S/C31H37N7O4/c1-31(20-33-30(40)41)12-15-36(16-13-31)26-17-32-27-28(34-26)38(18-21-7-9-23(42-2)10-8-21)35-29(27)37-14-11-22(19-39)24-5-3-4-6-25(24)37/h3-10,17,22,33,39H,11-16,18-20H2,1-2H3,(H,40,41)
• InChIKey: OHZWWRSZWNVSMK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 128.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135388315) is [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

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

The canonical SMILES for [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is COc1ccc(Cn2nc(N3CCC(CO)c4ccccc43)c3ncc(N4CCC(C)(CNC(=O)O)CC4)nc32)cc1.

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

The InChIKey is OHZWWRSZWNVSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-31(20-33-30(40)41)12-15-36(16-13-31)26-17-32-27-28(34-26)38(18-21-7-9-23(42-2)10-8-21)35-29(27)37-14-11-22(19-39)24-5-3-4-6-25(24)37/h3-10,17,22,33,39H,11-16,18-20H2,1-2H3,(H,40,41).

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

[1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 571.68 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).