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

C92H92Cl2N16O15S3 — CID 167533283

About benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 167533283) has the molecular formula C92H92Cl2N16O15S3 and a molecular weight of 1828.95 g/mol. Its IUPAC name is benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 167533283
• Molecular Formula: C92H92Cl2N16O15S3
• Molecular Weight: 1828.95 g/mol
• Exact Mass: 1826.55
• IUPAC Name: benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H30ClN5O5S.C31H30N6O5S.C29H32ClN5O5S/c1-34-17-23-18-37(14-15-38(23)32(39)43-19-21-8-4-3-5-9-21)30-25-20-42-28(16-27(25)35-31(36-30)44(2,40)41)24-12-6-10-22-11-7-13-26(33)29(22)24;1-32-16-23-18-36(12-13-37(23)31(38)42-19-21-8-4-3-5-9-21)29-26-20-41-28(14-27(26)34-30(35-29)43(2,39)40)25-17-33-15-22-10-6-7-11-24(22)25;1-29(2,3)40-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-39-24(14-23(21)32-27(33-26)41(5,37)38)20-10-6-8-18-9-7-11-22(30)25(18)20/h3-13,23,28H,14-20H2,2H3;3-11,15,17,23,28H,12-14,16,18-20H2,2H3;6-11,19,24H,12-17H2,1-3,5H3/t23-,28-;23-,28?;19-,24-/m000/s1
• InChIKey: AGHINAOWVFMZPX-WLRKQYCSSA-N
• XLogP: 14.08
• TPSA: 331.76 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.95
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 167533283) is benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cncc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is AGHINAOWVFMZPX-WLRKQYCSSA-N. The full InChI is InChI=1S/C32H30ClN5O5S.C31H30N6O5S.C29H32ClN5O5S/c1-34-17-23-18-37(14-15-38(23)32(39)43-19-21-8-4-3-5-9-21)30-25-20-42-28(16-27(25)35-31(36-30)44(2,40)41)24-12-6-10-22-11-7-13-26(33)29(22)24;1-32-16-23-18-36(12-13-37(23)31(38)42-19-21-8-4-3-5-9-21)29-26-20-41-28(14-27(26)34-30(35-29)43(2,39)40)25-17-33-15-22-10-6-7-11-24(22)25;1-29(2,3)40-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-39-24(14-23(21)32-27(33-26)41(5,37)38)20-10-6-8-18-9-7-11-22(30)25(18)20/h3-13,23,28H,14-20H2,2H3;3-11,15,17,23,28H,12-14,16,18-20H2,2H3;6-11,19,24H,12-17H2,1-3,5H3/t23-,28-;23-,28?;19-,24-/m000/s1.

What are the key properties of benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 1828.95 g/mol, XLogP of 14.08, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(7-isoquinolin-4-yl-2-methylsulfonyl-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-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167533283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).