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

C38H43N7O3 — CID 140851383

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

benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851383) has the molecular formula C38H43N7O3 and a molecular weight of 645.81 g/mol. Its IUPAC name is benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 140851383
• Molecular Formula: C38H43N7O3
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.34
• IUPAC Name: benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC#N)CN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C38H43N7O3/c1-27-22-45(38(46)48-25-28-10-4-3-5-11-28)30(17-19-39)23-44(27)36-33-18-21-43(35-16-8-13-29-12-6-7-15-32(29)35)24-34(33)40-37(41-36)47-26-31-14-9-20-42(31)2/h3-8,10-13,15-16,27,30-31H,9,14,17-18,20-26H2,1-2H3/t27-,30+,31+/m1/s1
• InChIKey: LWSQGUWQJNQGCZ-RDAHNBDFSA-N
• XLogP: 5.80
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851383) is benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC#N)CN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2.

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

The InChIKey is LWSQGUWQJNQGCZ-RDAHNBDFSA-N. The full InChI is InChI=1S/C38H43N7O3/c1-27-22-45(38(46)48-25-28-10-4-3-5-11-28)30(17-19-39)23-44(27)36-33-18-21-43(35-16-8-13-29-12-6-7-15-32(29)35)24-34(33)40-37(41-36)47-26-31-14-9-20-42(31)2/h3-8,10-13,15-16,27,30-31H,9,14,17-18,20-26H2,1-2H3/t27-,30+,31+/m1/s1.

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

benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 645.81 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).