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

C36H40N8O3 — CID 175081882

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

benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175081882) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175081882
• Molecular Formula: C36H40N8O3
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.32
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2
• InChI: InChI=1S/C36H40N8O3/c1-41-17-6-10-29(41)25-46-35-39-32-23-42(33-11-5-9-27-13-16-38-21-31(27)33)18-14-30(32)34(40-35)43-19-20-44(28(22-43)12-15-37)36(45)47-24-26-7-3-2-4-8-26/h2-5,7-9,11,13,16,21,28-29H,6,10,12,14,17-20,22-25H2,1H3
• InChIKey: NXEIGKSTGRDONP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175081882) is benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccncc13)C2.

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

The InChIKey is NXEIGKSTGRDONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3/c1-41-17-6-10-29(41)25-46-35-39-32-23-42(33-11-5-9-27-13-16-38-21-31(27)33)18-14-30(32)34(40-35)43-19-20-44(28(22-43)12-15-37)36(45)47-24-26-7-3-2-4-8-26/h2-5,7-9,11,13,16,21,28-29H,6,10,12,14,17-20,22-25H2,1H3.

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

benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 632.77 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).