benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C122H132F3N17O20S4 — CID 167546016

About benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167546016) has the molecular formula C122H132F3N17O20S4 and a molecular weight of 2341.76 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 167546016
• Molecular Formula: C122H132F3N17O20S4
• Molecular Weight: 2341.76 g/mol
• Exact Mass: 2339.87
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33N5O5S.C31H38N4O5S.C29H28F3N5O5S.C29H33N3O5S/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-20-8-6-9-21-10-7-11-22(26(20)21)25-16-24-23(17-39-25)27(33-28(32-24)41(5,37)38)34-14-12-31(13-15-34)18-35(19-31)29(36)40-30(2,3)4;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;1-18-8-6-9-19-10-7-11-21(25(18)19)24-16-23-22(17-36-24)26(31-27(30-23)38(5,34)35)20-12-14-32(15-13-20)28(33)37-29(2,3)4/h4-14,25,29H,15-21H2,1,3H3;6-11,25H,12-19H2,1-5H3;3-11,20,25H,12-18H2,2H3;6-12,24H,13-17H2,1-5H3/t25-,29?;;20-,25?;/m0.0./s1
• InChIKey: BUKHWAOWDLVTEX-XPGBQYORSA-N
• XLogP: 19.53
• TPSA: 413.20 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2341.76
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167546016) is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BUKHWAOWDLVTEX-XPGBQYORSA-N. The full InChI is InChI=1S/C33H33N5O5S.C31H38N4O5S.C29H28F3N5O5S.C29H33N3O5S/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-20-8-6-9-21-10-7-11-22(26(20)21)25-16-24-23(17-39-25)27(33-28(32-24)41(5,37)38)34-14-12-31(13-15-34)18-35(19-31)29(36)40-30(2,3)4;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;1-18-8-6-9-19-10-7-11-21(25(18)19)24-16-23-22(17-36-24)26(31-27(30-23)38(5,34)35)20-12-14-32(15-13-20)28(33)37-29(2,3)4/h4-14,25,29H,15-21H2,1,3H3;6-11,25H,12-19H2,1-5H3;3-11,20,25H,12-18H2,2H3;6-12,24H,13-17H2,1-5H3/t25-,29?;;20-,25?;/m0.0./s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2341.76 g/mol, XLogP of 19.53, 18 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 7-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167546016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).