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;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-carboxylic acid

C72H84N14O8 — CID 175579758

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;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-carboxylic acid

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;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-carboxylic acid (PubChem CID 175579758) has the molecular formula C72H84N14O8 and a molecular weight of 1273.55 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;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-carboxylic acid.

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;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-carboxylic acid
• PubChem CID: 175579758
• Molecular Formula: C72H84N14O8
• Molecular Weight: 1273.55 g/mol
• Exact Mass: 1272.66
• 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;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-carboxylic acid
• 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)O)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CCCN1
• InChI: InChI=1S/C42H49N7O5.C30H35N7O3/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;1-30(12-5-14-32-30)20-40-28-33-25-19-35(26-9-4-7-21-6-2-3-8-23(21)26)15-11-24(25)27(34-28)36-16-17-37(29(38)39)22(18-36)10-13-31/h5-10,12-17,32H,11,18-20,22-29H2,1-4H3;2-4,6-9,22,32H,5,10-12,14-20H2,1H3,(H,38,39)/t32?,42-;22?,30-/m00/s1
• InChIKey: UUJQUANESCSZFS-NWIRZRQISA-N
• XLogP: 10.90
• TPSA: 242.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.55
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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;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-carboxylic acid?

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;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-carboxylic acid (CID 175579758) 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;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-carboxylic acid.

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;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-carboxylic acid?

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;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-carboxylic acid 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)O)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;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-carboxylic acid?

The InChIKey is UUJQUANESCSZFS-NWIRZRQISA-N. The full InChI is InChI=1S/C42H49N7O5.C30H35N7O3/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;1-30(12-5-14-32-30)20-40-28-33-25-19-35(26-9-4-7-21-6-2-3-8-23(21)26)15-11-24(25)27(34-28)36-16-17-37(29(38)39)22(18-36)10-13-31/h5-10,12-17,32H,11,18-20,22-29H2,1-4H3;2-4,6-9,22,32H,5,10-12,14-20H2,1H3,(H,38,39)/t32?,42-;22?,30-/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;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-carboxylic acid?

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;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-carboxylic acid has a molecular weight of 1273.55 g/mol, XLogP of 10.90, 14 rotatable bonds, 2 hydrogen bond donors, and 18 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;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-carboxylic acid is sourced from PubChem (CID 175579758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).