2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C38H49N7O8 — CID 139579362

About 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 139579362) has the molecular formula C38H49N7O8 and a molecular weight of 731.85 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 139579362
• Molecular Formula: C38H49N7O8
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.36
• IUPAC Name: 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CCOC(=O)COCCOCCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1
• InChI: InChI=1S/C38H49N7O8/c1-3-51-35(46)26-50-18-17-49-19-20-52-30-21-29(42(2)23-30)25-53-37-40-33-24-43(34-10-6-8-27-7-4-5-9-31(27)34)14-12-32(33)36(41-37)44-15-16-45(38(47)48)28(22-44)11-13-39/h4-10,28-30H,3,11-12,14-26H2,1-2H3,(H,47,48)/t28?,29-,30+/m0/s1
• InChIKey: XFOFRTZSAPMBPI-YHCMTOLSSA-N
• XLogP: 3.34
• TPSA: 163.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 139579362) is 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CCOC(=O)COCCOCCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1.

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

The InChIKey is XFOFRTZSAPMBPI-YHCMTOLSSA-N. The full InChI is InChI=1S/C38H49N7O8/c1-3-51-35(46)26-50-18-17-49-19-20-52-30-21-29(42(2)23-30)25-53-37-40-33-24-43(34-10-6-8-27-7-4-5-9-31(27)34)14-12-32(33)36(41-37)44-15-16-45(38(47)48)28(22-44)11-13-39/h4-10,28-30H,3,11-12,14-26H2,1-2H3,(H,47,48)/t28?,29-,30+/m0/s1.

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

2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 731.85 g/mol, XLogP of 3.34, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).