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

C79H90N14O8 — CID 157140449

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

benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 157140449) has the molecular formula C79H90N14O8 and a molecular weight of 1363.68 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 157140449
• Molecular Formula: C79H90N14O8
• Molecular Weight: 1363.68 g/mol
• Exact Mass: 1362.71
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@]1(C)COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.C[C@@]1(COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CCCN1
• InChI: InChI=1S/C42H49N7O5.C37H41N7O3/c1-41(2,3)54-40(51)49-22-11-20-42(49,4)29-53-38-44-35-27-46(36-17-10-15-31-14-8-9-16-33(31)36)23-19-34(35)37(45-38)47-24-25-48(32(26-47)18-21-43)39(50)52-28-30-12-6-5-7-13-30;1-37(17-8-19-39-37)26-47-35-40-32-24-42(33-14-7-12-28-11-5-6-13-30(28)33)20-16-31(32)34(41-35)43-21-22-44(29(23-43)15-18-38)36(45)46-25-27-9-3-2-4-10-27/h5-10,12-17,32H,11,18-20,22-29H2,1-4H3;2-7,9-14,29,39H,8,15-17,19-26H2,1H3/t32?,42-;29?,37-/m00/s1
• InChIKey: AKCYIZUAYCZYDR-FLLICIHDSA-N
• XLogP: 12.56
• TPSA: 231.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.68
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 157140449) is benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.C[C@@]1(COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CCCN1.

What is the InChIKey of benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 AKCYIZUAYCZYDR-FLLICIHDSA-N. The full InChI is InChI=1S/C42H49N7O5.C37H41N7O3/c1-41(2,3)54-40(51)49-22-11-20-42(49,4)29-53-38-44-35-27-46(36-17-10-15-31-14-8-9-16-33(31)36)23-19-34(35)37(45-38)47-24-25-48(32(26-47)18-21-43)39(50)52-28-30-12-6-5-7-13-30;1-37(17-8-19-39-37)26-47-35-40-32-24-42(33-14-7-12-28-11-5-6-13-30(28)33)20-16-31(32)34(41-35)43-21-22-44(29(23-43)15-18-38)36(45)46-25-27-9-3-2-4-10-27/h5-10,12-17,32H,11,18-20,22-29H2,1-4H3;2-7,9-14,29,39H,8,15-17,19-26H2,1H3/t32?,42-;29?,37-/m00/s1.

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

benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 1363.68 g/mol, XLogP of 12.56, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S)-2-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 157140449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).