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

C₃₁H₃₇N₇O₄ — CID 134325649

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

(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 134325649) has the molecular formula C₃₁H₃₇N₇O₄ and a molecular weight of 571.68 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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: (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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: 134325649
• Molecular Formula: C₃₁H₃₇N₇O₄
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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: CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1
• InChI: InChI=1S/C31H37N7O4/c1-35-18-24(41-2)16-23(35)20-42-30-33-27-19-36(28-9-5-7-21-6-3-4-8-25(21)28)13-11-26(27)29(34-30)37-14-15-38(31(39)40)22(17-37)10-12-32/h3-9,22-24H,10-11,13-20H2,1-2H3,(H,39,40)/t22-,23-,24+/m0/s1
• InChIKey: RPOJGKQAOVKIRW-KMDXXIMOSA-N
• XLogP: 3.37
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 134325649) is (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 RPOJGKQAOVKIRW-KMDXXIMOSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-35-18-24(41-2)16-23(35)20-42-30-33-27-19-36(28-9-5-7-21-6-3-4-8-25(21)28)13-11-26(27)29(34-30)37-14-15-38(31(39)40)22(17-37)10-12-32/h3-9,22-24H,10-11,13-20H2,1-2H3,(H,39,40)/t22-,23-,24+/m0/s1.

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

(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 571.68 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-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 134325649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134325649 — identifiers, structure, computed properties (public domain)

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