benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride

C38H42ClN7O4 — CID 140851273

About benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride

benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride (PubChem CID 140851273) has the molecular formula C38H42ClN7O4 and a molecular weight of 696.25 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
• PubChem CID: 140851273
• Molecular Formula: C38H42ClN7O4
• Molecular Weight: 696.25 g/mol
• Exact Mass: 695.30
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
• SMILES: Cl.N#CC[C@H]1CN(c2nc(OC[C@H]3CNC4(CC4)CO3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H41N7O4.ClH/c39-17-13-29-22-44(19-20-45(29)37(46)48-24-27-7-2-1-3-8-27)35-32-14-18-43(34-12-6-10-28-9-4-5-11-31(28)34)23-33(32)41-36(42-35)47-25-30-21-40-38(15-16-38)26-49-30;/h1-12,29-30,40H,13-16,18-26H2;1H/t29-,30+;/m0./s1
• InChIKey: LLKGSBMQLSLYIM-XCCPJCIBSA-N
• XLogP: 5.26
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.25
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride (CID 140851273) is benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride is Cl.N#CC[C@H]1CN(c2nc(OC[C@H]3CNC4(CC4)CO3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?

The InChIKey is LLKGSBMQLSLYIM-XCCPJCIBSA-N. The full InChI is InChI=1S/C38H41N7O4.ClH/c39-17-13-29-22-44(19-20-45(29)37(46)48-24-27-7-2-1-3-8-27)35-32-14-18-43(34-12-6-10-28-9-4-5-11-31(28)34)23-33(32)41-36(42-35)47-25-30-21-40-38(15-16-38)26-49-30;/h1-12,29-30,40H,13-16,18-26H2;1H/t29-,30+;/m0./s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?

benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 696.25 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140851273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).