benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H41N7O4 — CID 175844781

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175844781) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175844781
• Molecular Formula: C37H41N7O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.32
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@H]1CO[C@@H](COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CN1
• InChI: InChI=1S/C37H41N7O4/c1-26-23-46-30(20-39-26)25-47-36-40-33-22-42(34-13-7-11-28-10-5-6-12-31(28)34)17-15-32(33)35(41-36)43-18-19-44(29(21-43)14-16-38)37(45)48-24-27-8-3-2-4-9-27/h2-13,26,29-30,39H,14-15,17-25H2,1H3/t26-,29-,30+/m0/s1
• InChIKey: JGIOUVBFHMJCED-BHBSRLOASA-N
• XLogP: 4.69
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175844781) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CO[C@@H](COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CN1.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is JGIOUVBFHMJCED-BHBSRLOASA-N. The full InChI is InChI=1S/C37H41N7O4/c1-26-23-46-30(20-39-26)25-47-36-40-33-22-42(34-13-7-11-28-10-5-6-12-31(28)34)17-15-32(33)35(41-36)43-18-19-44(29(21-43)14-16-38)37(45)48-24-27-8-3-2-4-9-27/h2-13,26,29-30,39H,14-15,17-25H2,1H3/t26-,29-,30+/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 647.78 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175844781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).