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

C123H128F3N19O20S4 — CID 167659168

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-naphthalen-1-yl-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 (3S)-3-methyl-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-[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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 167659168) has the molecular formula C123H128F3N19O20S4 and a molecular weight of 2377.75 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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 167659168
• Molecular Formula: C123H128F3N19O20S4
• Molecular Weight: 2377.75 g/mol
• Exact Mass: 2375.84
• 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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)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(c2cccc4ccccc24)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.C32H31N5O5S.C29H28F3N5O5S.C29H36N4O5S/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;1-33-18-24-19-36(15-16-37(24)32(38)42-20-22-9-4-3-5-10-22)30-27-21-41-29(17-28(27)34-31(35-30)43(2,39)40)26-14-8-12-23-11-6-7-13-25(23)26;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;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-37-24)26(31-27(30-23)39(6,35)36)33-14-13-32(16-19(33)2)28(34)38-29(3,4)5/h4-14,25,29H,15-21H2,1,3H3;3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;7-12,19,24H,13-17H2,1-6H3/t25-,29?;24-,29?;20-,25?;19-,24?/m0000/s1
• InChIKey: RRXZGFJRBDINLW-SXGBTZIISA-N
• XLogP: 18.56
• TPSA: 420.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.75
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 167659168) 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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)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(c2cccc4ccccc24)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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is RRXZGFJRBDINLW-SXGBTZIISA-N. The full InChI is InChI=1S/C33H33N5O5S.C32H31N5O5S.C29H28F3N5O5S.C29H36N4O5S/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;1-33-18-24-19-36(15-16-37(24)32(38)42-20-22-9-4-3-5-10-22)30-27-21-41-29(17-28(27)34-31(35-30)43(2,39)40)26-14-8-12-23-11-6-7-13-25(23)26;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;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-37-24)26(31-27(30-23)39(6,35)36)33-14-13-32(16-19(33)2)28(34)38-29(3,4)5/h4-14,25,29H,15-21H2,1,3H3;3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;7-12,19,24H,13-17H2,1-6H3/t25-,29?;24-,29?;20-,25?;19-,24?/m0000/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-naphthalen-1-yl-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 (3S)-3-methyl-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-[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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 2377.75 g/mol, XLogP of 18.56, 21 rotatable bonds, 0 hydrogen bond donors, and 32 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-naphthalen-1-yl-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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167659168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).