tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C35H42ClF2N7O3 — CID 140851583

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851583) has the molecular formula C35H42ClF2N7O3 and a molecular weight of 682.22 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851583
• Molecular Formula: C35H42ClF2N7O3
• Molecular Weight: 682.22 g/mol
• Exact Mass: 681.30
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H42ClF2N7O3/c1-34(2,3)48-33(46)45-18-17-44(22-25(45)21-39-4)31-26-11-14-43(29-10-6-8-24-7-5-9-27(36)30(24)29)23-28(26)40-32(41-31)47-20-19-42-15-12-35(37,38)13-16-42/h5-10,25H,11-23H2,1-3H3/t25-/m0/s1
• InChIKey: VLVFQJRGSXLZNM-VWLOTQADSA-N
• XLogP: 6.30
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.22
LogP ≤ 5	6.30
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 tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851583) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is VLVFQJRGSXLZNM-VWLOTQADSA-N. The full InChI is InChI=1S/C35H42ClF2N7O3/c1-34(2,3)48-33(46)45-18-17-44(22-25(45)21-39-4)31-26-11-14-43(29-10-6-8-24-7-5-9-27(36)30(24)29)23-28(26)40-32(41-31)47-20-19-42-15-12-35(37,38)13-16-42/h5-10,25H,11-23H2,1-3H3/t25-/m0/s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 682.22 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).