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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C91H94F3N15O15S3 — CID 167611438

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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 167611438) has the molecular formula C91H94F3N15O15S3 and a molecular weight of 1791.04 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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 167611438
• Molecular Formula: C91H94F3N15O15S3
• Molecular Weight: 1791.04 g/mol
• Exact Mass: 1789.62
• 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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: [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(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33N5O5S.C29H28F3N5O5S.C29H33N5O5S/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;1-33-15-20-16-36(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;1-29(2,3)39-28(35)34-14-13-33(17-20(34)16-30-4)26-23-18-38-25(15-24(23)31-27(32-26)40(5,36)37)22-12-8-10-19-9-6-7-11-21(19)22/h4-14,25,29H,15-21H2,1,3H3;3-11,20,25H,12-18H2,2H3;6-12,20,25H,13-18H2,1-3,5H3/t25-,29?;2*20-,25?/m000/s1
• InChIKey: LCNRNECABKFJKN-RRWPHZBUSA-N
• XLogP: 13.55
• TPSA: 318.87 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.04
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 167611438) 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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is [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(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is LCNRNECABKFJKN-RRWPHZBUSA-N. The full InChI is InChI=1S/C33H33N5O5S.C29H28F3N5O5S.C29H33N5O5S/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;1-33-15-20-16-36(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;1-29(2,3)39-28(35)34-14-13-33(17-20(34)16-30-4)26-23-18-38-25(15-24(23)31-27(32-26)40(5,36)37)22-12-8-10-19-9-6-7-11-21(19)22/h4-14,25,29H,15-21H2,1,3H3;3-11,20,25H,12-18H2,2H3;6-12,20,25H,13-18H2,1-3,5H3/t25-,29?;2*20-,25?/m000/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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 1791.04 g/mol, XLogP of 13.55, 16 rotatable bonds, 0 hydrogen bond donors, and 24 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 (2R)-2-(isocyanomethyl)-4-(2-methylsulfonyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167611438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).