benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C136H155Cl2F4N23O17 — CID 167597171

About benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 167597171) has the molecular formula C136H155Cl2F4N23O17 and a molecular weight of 2530.78 g/mol. Its IUPAC name is benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 167597171
• Molecular Formula: C136H155Cl2F4N23O17
• Molecular Weight: 2530.78 g/mol
• Exact Mass: 2528.13
• IUPAC Name: benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@H]1CN(c2nc(OC(C)CN(C)C)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H39ClN6O4.C33H41ClN6O4.C33H38F3N5O5.C33H37FN6O4/c1-39-20-28-21-43(17-18-44(28)37(45)48-22-25-9-4-3-5-10-25)35-30-24-46-33(29-14-6-11-26-12-7-15-31(38)34(26)29)19-32(30)40-36(41-35)47-23-27-13-8-16-42(27)2;1-21(18-38(6)7)43-31-36-27-16-28(24-12-8-10-22-11-9-13-26(34)29(22)24)42-20-25(27)30(37-31)39-14-15-40(23(19-39)17-35-5)32(41)44-33(2,3)4;1-39-13-7-10-23(39)20-45-31-37-28-16-29(25-11-5-6-12-27(25)33(34,35)36)44-21-26(28)30(38-31)41-15-14-40(17-24(41)18-42)32(43)46-19-22-8-3-2-4-9-22;1-35-18-25-19-39(15-16-40(25)33(41)44-20-23-9-4-3-5-10-23)31-27-22-42-30(26-12-6-7-13-28(26)34)17-29(27)36-32(37-31)43-21-24-11-8-14-38(24)2/h3-7,9-12,14-15,27-28,33H,8,13,16-24H2,2H3;8-13,21,23,28H,14-20H2,1-4,6-7H3;2-6,8-9,11-12,23-24,29,42H,7,10,13-21H2,1H3;3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3/t27-,28-,33-;21?,23-,28-;23-,24+,29?;24-,25-,30?/m0000/s1
• InChIKey: JFRGOJBAVSSWRZ-ASHXSKEVSA-N
• XLogP: 21.34
• TPSA: 354.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.78
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 167597171) is benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@H]1CN(c2nc(OC(C)CN(C)C)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is JFRGOJBAVSSWRZ-ASHXSKEVSA-N. The full InChI is InChI=1S/C37H39ClN6O4.C33H41ClN6O4.C33H38F3N5O5.C33H37FN6O4/c1-39-20-28-21-43(17-18-44(28)37(45)48-22-25-9-4-3-5-10-25)35-30-24-46-33(29-14-6-11-26-12-7-15-31(38)34(26)29)19-32(30)40-36(41-35)47-23-27-13-8-16-42(27)2;1-21(18-38(6)7)43-31-36-27-16-28(24-12-8-10-22-11-9-13-26(34)29(22)24)42-20-25(27)30(37-31)39-14-15-40(23(19-39)17-35-5)32(41)44-33(2,3)4;1-39-13-7-10-23(39)20-45-31-37-28-16-29(25-11-5-6-12-27(25)33(34,35)36)44-21-26(28)30(38-31)41-15-14-40(17-24(41)18-42)32(43)46-19-22-8-3-2-4-9-22;1-35-18-25-19-39(15-16-40(25)33(41)44-20-23-9-4-3-5-10-23)31-27-22-42-30(26-12-6-7-13-28(26)34)17-29(27)36-32(37-31)43-21-24-11-8-14-38(24)2/h3-7,9-12,14-15,27-28,33H,8,13,16-24H2,2H3;8-13,21,23,28H,14-20H2,1-4,6-7H3;2-6,8-9,11-12,23-24,29,42H,7,10,13-21H2,1H3;3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3/t27-,28-,33-;21?,23-,28-;23-,24+,29?;24-,25-,30?/m0000/s1.

What are the key properties of benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 2530.78 g/mol, XLogP of 21.34, 31 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[1-(dimethylamino)propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).