benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C38H42FN7O3 — CID 140851405

About benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851405) has the molecular formula C38H42FN7O3 and a molecular weight of 663.80 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851405
• Molecular Formula: C38H42FN7O3
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.33
• IUPAC Name: benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H42FN7O3/c1-3-43-18-9-12-28(43)26-48-37-41-34-24-44(35-16-15-33(39)30-13-7-8-14-31(30)35)19-17-32(34)36(42-37)45-20-21-46(29(23-45)22-40-2)38(47)49-25-27-10-5-4-6-11-27/h4-8,10-11,13-16,28-29H,3,9,12,17-26H2,1H3/t28-,29?/m0/s1
• InChIKey: MTUFEIALLMWCLR-XLTVJXRZSA-N
• XLogP: 5.94
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851405) is benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

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

The InChIKey is MTUFEIALLMWCLR-XLTVJXRZSA-N. The full InChI is InChI=1S/C38H42FN7O3/c1-3-43-18-9-12-28(43)26-48-37-41-34-24-44(35-16-15-33(39)30-13-7-8-14-31(30)35)19-17-32(34)36(42-37)45-20-21-46(29(23-45)22-40-2)38(47)49-25-27-10-5-4-6-11-27/h4-8,10-11,13-16,28-29H,3,9,12,17-26H2,1H3/t28-,29?/m0/s1.

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

benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 663.80 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).