benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C31H41N7O5 — CID 134326362

About benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 134326362) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 134326362
• Molecular Formula: C31H41N7O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C#N)n1)CCN(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C31H41N7O5/c1-31(2,3)43-30(40)37-15-16-38(24(17-32)18-37)27-25-12-14-36(29(39)42-20-22-9-6-5-7-10-22)19-26(25)33-28(34-27)41-21-23-11-8-13-35(23)4/h5-7,9-10,23-24H,8,11-16,18-21H2,1-4H3
• InChIKey: WZHHIKSUBZVIII-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 124.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 134326362) is benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C#N)n1)CCN(C(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is WZHHIKSUBZVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-31(2,3)43-30(40)37-15-16-38(24(17-32)18-37)27-25-12-14-36(29(39)42-20-22-9-6-5-7-10-22)19-26(25)33-28(34-27)41-21-23-11-8-13-35(23)4/h5-7,9-10,23-24H,8,11-16,18-21H2,1-4H3.

What are the key properties of benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 134326362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).