benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C38H53N7O8 — CID 174236707

About benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 174236707) has the molecular formula C38H53N7O8 and a molecular weight of 735.88 g/mol. Its IUPAC name is benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 174236707
• Molecular Formula: C38H53N7O8
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.40
• IUPAC Name: benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: COC(=O)CCOCCCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C38H53N7O8/c1-38(2,3)53-37(48)45-21-20-43(24-29(45)13-16-39)34-31-14-19-44(36(47)52-26-28-10-6-5-7-11-28)25-32(31)40-35(41-34)51-27-30-12-8-17-42(30)18-9-22-50-23-15-33(46)49-4/h5-7,10-11,29-30H,8-9,12-15,17-27H2,1-4H3
• InChIKey: GAPXUSJPXSDCJS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 159.89 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 174236707) is benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is COC(=O)CCOCCCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(C(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is GAPXUSJPXSDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O8/c1-38(2,3)53-37(48)45-21-20-43(24-29(45)13-16-39)34-31-14-19-44(36(47)52-26-28-10-6-5-7-11-28)25-32(31)40-35(41-34)51-27-30-12-8-17-42(30)18-9-22-50-23-15-33(46)49-4/h5-7,10-11,29-30H,8-9,12-15,17-27H2,1-4H3.

What are the key properties of benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 735.88 g/mol, XLogP of 4.32, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 174236707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).