benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C39H41N7O4 — CID 155630178

About benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155630178) has the molecular formula C39H41N7O4 and a molecular weight of 671.80 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155630178
• Molecular Formula: C39H41N7O4
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.32
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC)c(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H41N7O4/c1-26-11-8-14-28-15-9-17-31(33(26)28)34-36(48-4)35-32(22-41-34)37(43-38(42-35)49-25-29-16-10-18-44(29)3)45-19-20-46(30(23-45)21-40-2)39(47)50-24-27-12-6-5-7-13-27/h5-9,11-15,17,22,29-30H,10,16,18-21,23-25H2,1,3-4H3/t29-,30-/m0/s1
• InChIKey: NCLHNMBXIVIMDT-KYJUHHDHSA-N
• XLogP: 6.38
• TPSA: 97.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155630178) is benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC)c(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is NCLHNMBXIVIMDT-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H41N7O4/c1-26-11-8-14-28-15-9-17-31(33(26)28)34-36(48-4)35-32(22-41-34)37(43-38(42-35)49-25-29-16-10-18-44(29)3)45-19-20-46(30(23-45)21-40-2)39(47)50-24-27-12-6-5-7-13-27/h5-9,11-15,17,22,29-30H,10,16,18-21,23-25H2,1,3-4H3/t29-,30-/m0/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155630178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).