tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C32H44N8O4 — CID 134473832

About tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 134473832) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 134473832
• Molecular Formula: C32H44N8O4
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.35
• IUPAC Name: tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCCc5cc(C(N)=O)ccc54)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C32H44N8O4/c1-31(2,3)44-30(42)35-20-32(4)12-15-38(16-13-32)24-19-34-26-28(36-24)40(25-9-5-6-17-43-25)37-29(26)39-14-7-8-21-18-22(27(33)41)10-11-23(21)39/h10-11,18-19,25H,5-9,12-17,20H2,1-4H3,(H2,33,41)(H,35,42)
• InChIKey: NVHWSYOFBKWSMK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 134473832) is tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCCc5cc(C(N)=O)ccc54)nn(C4CCCCO4)c3n2)CC1.

What is the InChIKey of tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is NVHWSYOFBKWSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O4/c1-31(2,3)44-30(42)35-20-32(4)12-15-38(16-13-32)24-19-34-26-28(36-24)40(25-9-5-6-17-43-25)37-29(26)39-14-7-8-21-18-22(27(33)41)10-11-23(21)39/h10-11,18-19,25H,5-9,12-17,20H2,1-4H3,(H2,33,41)(H,35,42).

What are the key properties of tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 604.76 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 134473832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).