benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C104H126F3N15O12 — CID 167613465

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167613465) has the molecular formula C104H126F3N15O12 and a molecular weight of 1835.24 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 167613465
• Molecular Formula: C104H126F3N15O12
• Molecular Weight: 1835.24 g/mol
• Exact Mass: 1833.97
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H47N5O4.C34H37F3N6O4.C34H42N4O4/c1-24-9-6-10-25-11-7-13-27(31(24)25)30-19-29-28(21-43-30)32(38-33(37-29)44-20-26-12-8-16-39(26)5)40-17-14-36(15-18-40)22-41(23-36)34(42)45-35(2,3)4;1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2;1-22-9-6-10-23-11-7-13-26(30(22)23)29-19-28-27(21-40-29)31(36-32(35-28)41-20-25-12-8-16-37(25)5)24-14-17-38(18-15-24)33(39)42-34(2,3)4/h6-7,9-11,13,26,30H,8,12,14-23H2,1-5H3;3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3;6-7,9-11,13-14,25,29H,8,12,15-21H2,1-5H3/t26-,30?;24-,25+,30?;25-,29?/m010/s1
• InChIKey: LJVMCXMPNPCIHA-AAYLSKELSA-N
• XLogP: 17.84
• TPSA: 241.90 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.24
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167613465) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC6(CC5)CN(C(=O)OC(C)(C)C)C6)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is LJVMCXMPNPCIHA-AAYLSKELSA-N. The full InChI is InChI=1S/C36H47N5O4.C34H37F3N6O4.C34H42N4O4/c1-24-9-6-10-25-11-7-13-27(31(24)25)30-19-29-28(21-43-30)32(38-33(37-29)44-20-26-12-8-16-39(26)5)40-17-14-36(15-18-40)22-41(23-36)34(42)45-35(2,3)4;1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2;1-22-9-6-10-23-11-7-13-26(30(22)23)29-19-28-27(21-40-29)31(36-32(35-28)41-20-25-12-8-16-37(25)5)24-14-17-38(18-15-24)33(39)42-34(2,3)4/h6-7,9-11,13,26,30H,8,12,14-23H2,1-5H3;3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3;6-7,9-11,13-14,25,29H,8,12,15-21H2,1-5H3/t26-,30?;24-,25+,30?;25-,29?/m010/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1835.24 g/mol, XLogP of 17.84, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-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 7-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167613465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).