benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H41N7O3 — CID 138637988

About benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 138637988) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 138637988
• Molecular Formula: C37H41N7O3
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.33
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C37H41N7O3/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-19-16-31-32(23-42)40-36(46-25-29-13-7-18-39-29)41-35(31)43-20-21-44(30(22-43)15-17-38)37(45)47-24-27-9-3-2-4-10-27/h2-6,8-12,14,29-30,39H,7,13,15-16,18-25H2,1H3/t29-,30-/m0/s1
• InChIKey: QIRPXVDPHFPPHG-KYJUHHDHSA-N
• XLogP: 5.37
• TPSA: 106.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 138637988) is benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is QIRPXVDPHFPPHG-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-19-16-31-32(23-42)40-36(46-25-29-13-7-18-39-29)41-35(31)43-20-21-44(30(22-43)15-17-38)37(45)47-24-27-9-3-2-4-10-27/h2-6,8-12,14,29-30,39H,7,13,15-16,18-25H2,1H3/t29-,30-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 631.78 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138637988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).