benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H42F2N6O3 — CID 134335881

About benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134335881) has the molecular formula C37H42F2N6O3 and a molecular weight of 656.78 g/mol. Its IUPAC name is benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134335881
• Molecular Formula: C37H42F2N6O3
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(N2CCc3c(nc(OCCCN4C[C@@H](F)[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
• InChI: InChI=1S/C37H42F2N6O3/c1-26-20-28-10-5-6-11-29(28)34(21-26)45-14-12-30-33(24-45)40-36(47-19-7-13-42-22-31(38)32(39)23-42)41-35(30)43-15-17-44(18-16-43)37(46)48-25-27-8-3-2-4-9-27/h2-6,8-11,20-21,31-32H,7,12-19,22-25H2,1H3/t31-,32+
• InChIKey: RCFMIEYFWGBJFA-MEKGRNQZSA-N
• XLogP: 5.72
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134335881) is benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCc3c(nc(OCCCN4C[C@@H](F)[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.

What is the InChIKey of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is RCFMIEYFWGBJFA-MEKGRNQZSA-N. The full InChI is InChI=1S/C37H42F2N6O3/c1-26-20-28-10-5-6-11-29(28)34(21-26)45-14-12-30-33(24-45)40-36(47-19-7-13-42-22-31(38)32(39)23-42)41-35(30)43-15-17-44(18-16-43)37(46)48-25-27-8-3-2-4-9-27/h2-6,8-11,20-21,31-32H,7,12-19,22-25H2,1H3/t31-,32+.

What are the key properties of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).