ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate

C34H40N8O4 — CID 175136891

About ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate

ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 175136891) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate
• PubChem CID: 175136891
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate
• SMILES: CCOC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H40N8O4/c1-3-45-32(44)11-10-31(43)42-18-17-41(21-25(42)12-14-35)33-28-13-16-40(30-20-36-19-24-7-4-5-9-27(24)30)22-29(28)37-34(38-33)46-23-26-8-6-15-39(26)2/h4-5,7,9-11,19-20,25-26H,3,6,8,12-13,15-18,21-23H2,1-2H3/b11-10+/t25-,26-/m0/s1
• InChIKey: FFDOSZREFXXLEY-AZXRPADOSA-N
• XLogP: 3.11
• TPSA: 128.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate?

The IUPAC name of ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate (CID 175136891) is ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate?

The canonical SMILES for ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate?

The InChIKey is FFDOSZREFXXLEY-AZXRPADOSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-3-45-32(44)11-10-31(43)42-18-17-41(21-25(42)12-14-35)33-28-13-16-40(30-20-36-19-24-7-4-5-9-27(24)30)22-29(28)37-34(38-33)46-23-26-8-6-15-39(26)2/h4-5,7,9-11,19-20,25-26H,3,6,8,12-13,15-18,21-23H2,1-2H3/b11-10+/t25-,26-/m0/s1.

What are the key properties of ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate?

ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 624.75 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 175136891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).