methyl (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

C33H38N8O4 — CID 175129212

About methyl (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

methyl (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 175129212) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl (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: methyl (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: 175129212
• Molecular Formula: C33H38N8O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: methyl (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: COC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H38N8O4/c1-38-14-5-7-25(38)22-45-33-36-28-21-39(29-19-35-18-23-6-3-4-8-26(23)29)15-12-27(28)32(37-33)40-16-17-41(24(20-40)11-13-34)30(42)9-10-31(43)44-2/h3-4,6,8-10,18-19,24-25H,5,7,11-12,14-17,20-22H2,1-2H3/b10-9+/t24-,25-/m0/s1
• InChIKey: ODTIAKMTNMFMFX-VZPSLPEOSA-N
• XLogP: 2.72
• TPSA: 128.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	2.72
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 methyl (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 methyl (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 175129212) is methyl (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 methyl (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 methyl (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 COC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of methyl (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 ODTIAKMTNMFMFX-VZPSLPEOSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-38-14-5-7-25(38)22-45-33-36-28-21-39(29-19-35-18-23-6-3-4-8-26(23)29)15-12-27(28)32(37-33)40-16-17-41(24(20-40)11-13-34)30(42)9-10-31(43)44-2/h3-4,6,8-10,18-19,24-25H,5,7,11-12,14-17,20-22H2,1-2H3/b10-9+/t24-,25-/m0/s1.

What are the key properties of methyl (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?

methyl (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 610.72 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 175129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).