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

C₃₈H₅₂N₈O₇ — CID 139578877

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

(2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 139578877) has the molecular formula C₃₈H₅₂N₈O₇ and a molecular weight of 732.88 g/mol. Its IUPAC name is (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 139578877
• Molecular Formula: C₃₈H₅₂N₈O₇
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.40
• IUPAC Name: (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN1C[C@H](OCCOCCOCCOCCN)C[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C38H52N8O7/c1-43-25-31(52-22-21-51-20-19-50-18-17-49-16-12-40)23-30(43)27-53-37-41-34-26-44(35-8-4-6-28-5-2-3-7-32(28)35)13-10-33(34)36(42-37)45-14-15-46(38(47)48)29(24-45)9-11-39/h2-8,29-31H,9-10,12-27,40H2,1H3,(H,47,48)/t29-,30-,31+/m0/s1
• InChIKey: WJZBVIWEYIWQCH-RWSKJCERSA-N
• XLogP: 2.75
• TPSA: 172.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
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 (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 139578877) is (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

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

The canonical SMILES for (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1C[C@H](OCCOCCOCCOCCN)C[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

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

The InChIKey is WJZBVIWEYIWQCH-RWSKJCERSA-N. The full InChI is InChI=1S/C38H52N8O7/c1-43-25-31(52-22-21-51-20-19-50-18-17-49-16-12-40)23-30(43)27-53-37-41-34-26-44(35-8-4-6-28-5-2-3-7-32(28)35)13-10-33(34)36(42-37)45-14-15-46(38(47)48)29(24-45)9-11-39/h2-8,29-31H,9-10,12-27,40H2,1H3,(H,47,48)/t29-,30-,31+/m0/s1.

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

(2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 732.88 g/mol, XLogP of 2.75, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 139578877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139578877 — identifiers, structure, computed properties (public domain)

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