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

C32H38N8O4 — CID 135388489

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

[1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 135388489) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
• PubChem CID: 135388489
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
• SMILES: CNC(=O)c1cccc2c1CCCN2c1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(CNC(=O)O)CC3)cnc12
• InChI: InChI=1S/C32H38N8O4/c1-32(20-35-31(42)43)13-16-38(17-14-32)26-18-34-27-28(36-26)40(19-21-9-11-22(44-3)12-10-21)37-29(27)39-15-5-7-23-24(30(41)33-2)6-4-8-25(23)39/h4,6,8-12,18,35H,5,7,13-17,19-20H2,1-3H3,(H,33,41)(H,42,43)
• InChIKey: HUVCAGNTKGBGNL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 135388489) is [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

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

The canonical SMILES for [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is CNC(=O)c1cccc2c1CCCN2c1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(CNC(=O)O)CC3)cnc12.

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

The InChIKey is HUVCAGNTKGBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-32(20-35-31(42)43)13-16-38(17-14-32)26-18-34-27-28(36-26)40(19-21-9-11-22(44-3)12-10-21)37-29(27)39-15-5-7-23-24(30(41)33-2)6-4-8-25(23)39/h4,6,8-12,18,35H,5,7,13-17,19-20H2,1-3H3,(H,33,41)(H,42,43).

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

[1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 598.71 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(4-methoxyphenyl)methyl]-3-[5-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).