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

C36H36N6O5 — CID 175095126

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

(2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175095126) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is (2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-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-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175095126
• Molecular Formula: C36H36N6O5
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.27
• IUPAC Name: (2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: COC(=O)C1(Oc2nc3c(c(N4CCN(C(=O)O)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C36H36N6O5/c1-46-32(43)36(15-16-36)47-33-38-29-23-40(30-13-7-11-26-10-5-6-12-27(26)30)19-14-28(29)31(39-33)41-20-21-42(34(44)45)35(24-41,17-18-37)22-25-8-3-2-4-9-25/h2-13H,14-17,19-24H2,1H3,(H,44,45)/t35-/m1/s1
• InChIKey: OZEXXWNEDIZHOJ-PGUFJCEWSA-N
• XLogP: 4.97
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-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-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175095126) is (2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-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-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-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-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is COC(=O)C1(Oc2nc3c(c(N4CCN(C(=O)O)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)CC1.

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

The InChIKey is OZEXXWNEDIZHOJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H36N6O5/c1-46-32(43)36(15-16-36)47-33-38-29-23-40(30-13-7-11-26-10-5-6-12-27(26)30)19-14-28(29)31(39-33)41-20-21-42(34(44)45)35(24-41,17-18-37)22-25-8-3-2-4-9-25/h2-13H,14-17,19-24H2,1H3,(H,44,45)/t35-/m1/s1.

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

(2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 632.72 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175095126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).