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

C42H48N8O5 — CID 164519732

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

benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 164519732) has the molecular formula C42H48N8O5 and a molecular weight of 744.90 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 164519732
• Molecular Formula: C42H48N8O5
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.37
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COC(=O)c1cc(N2CCc3c(nc(OCC4(N5CCN(C)CC5)CC4)nc3N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)C2)c2ccccc2c1
• InChI: InChI=1S/C42H48N8O5/c1-46-18-21-49(22-19-46)42(14-15-42)29-55-40-44-36-27-47(37-25-32(39(51)53-2)24-31-10-6-7-11-34(31)37)17-13-35(36)38(45-40)48-20-23-50(33(26-48)12-16-43)41(52)54-28-30-8-4-3-5-9-30/h3-11,24-25,33H,12-15,17-23,26-29H2,1-2H3/t33-/m0/s1
• InChIKey: NQTAQDMECUGTAZ-XIFFEERXSA-N
• XLogP: 4.88
• TPSA: 127.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 164519732) is benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is COC(=O)c1cc(N2CCc3c(nc(OCC4(N5CCN(C)CC5)CC4)nc3N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)C2)c2ccccc2c1.

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

The InChIKey is NQTAQDMECUGTAZ-XIFFEERXSA-N. The full InChI is InChI=1S/C42H48N8O5/c1-46-18-21-49(22-19-46)42(14-15-42)29-55-40-44-36-27-47(37-25-32(39(51)53-2)24-31-10-6-7-11-34(31)37)17-13-35(36)38(45-40)48-20-23-50(33(26-48)12-16-43)41(52)54-28-30-8-4-3-5-9-30/h3-11,24-25,33H,12-15,17-23,26-29H2,1-2H3/t33-/m0/s1.

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

benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 744.90 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164519732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).