tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C28H37N7O3 — CID 166819446

About tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 166819446) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 166819446
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCCc2cccc(N3CCc4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C5)nc(=O)[nH]c4C3)c21
• InChI: InChI=1S/C28H37N7O3/c1-28(2,3)38-27(37)35-16-15-34(17-20(35)10-12-29)25-21-11-14-33(18-22(21)30-26(36)31-25)23-9-5-7-19-8-6-13-32(4)24(19)23/h5,7,9,20H,6,8,10-11,13-18H2,1-4H3,(H,30,31,36)/t20-/m0/s1
• InChIKey: ODXDBWHJMVIQPP-FQEVSTJZSA-N
• XLogP: 3.05
• TPSA: 108.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 166819446) is tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCCc2cccc(N3CCc4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C5)nc(=O)[nH]c4C3)c21.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ODXDBWHJMVIQPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-28(2,3)38-27(37)35-16-15-34(17-20(35)10-12-29)25-21-11-14-33(18-22(21)30-26(36)31-25)23-9-5-7-19-8-6-13-32(4)24(19)23/h5,7,9,20H,6,8,10-11,13-18H2,1-4H3,(H,30,31,36)/t20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[7-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)-2-oxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166819446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).