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

C34H36N6O4S — CID 164519897

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

benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 164519897) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 164519897
• Molecular Formula: C34H36N6O4S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.25
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COCOc1cc(N2CCc3c(nc(SC)nc3N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)C2)c2ccccc2c1
• InChI: InChI=1S/C34H36N6O4S/c1-42-23-44-27-18-25-10-6-7-11-28(25)31(19-27)38-15-13-29-30(21-38)36-33(45-2)37-32(29)39-16-17-40(26(20-39)12-14-35)34(41)43-22-24-8-4-3-5-9-24/h3-11,18-19,26H,12-13,15-17,20-23H2,1-2H3/t26-/m0/s1
• InChIKey: JCRLWGBIRDVPLS-SANMLTNESA-N
• XLogP: 5.64
• TPSA: 104.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 164519897) is benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-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-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is COCOc1cc(N2CCc3c(nc(SC)nc3N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)C2)c2ccccc2c1.

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

The InChIKey is JCRLWGBIRDVPLS-SANMLTNESA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-42-23-44-27-18-25-10-6-7-11-28(25)31(19-27)38-15-13-29-30(21-38)36-33(45-2)37-32(29)39-16-17-40(26(20-39)12-14-35)34(41)43-22-24-8-4-3-5-9-24/h3-11,18-19,26H,12-13,15-17,20-23H2,1-2H3/t26-/m0/s1.

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

benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 624.77 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).