benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol

C92H133N21O14S — CID 158248621

About benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol

benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol (PubChem CID 158248621) has the molecular formula C92H133N21O14S and a molecular weight of 1789.28 g/mol. Its IUPAC name is benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol.

Molecular Properties

• Compound Name: benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol
• PubChem CID: 158248621
• Molecular Formula: C92H133N21O14S
• Molecular Weight: 1789.28 g/mol
• Exact Mass: 1788.01
• IUPAC Name: benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol
• SMILES: CN1CCCC1(C)CO.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)CCCN3C)nc3c2CCN(C(=O)OCc2ccccc2)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(C(=O)OCc2ccccc2)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45N7O5.C27H34N6O5S.C25H39N7O3.C7H15NO/c1-32(2,3)45-31(42)40-18-17-38(20-25(40)19-34-5)28-26-13-16-39(30(41)43-22-24-11-8-7-9-12-24)21-27(26)35-29(36-28)44-23-33(4)14-10-15-37(33)6;1-27(2,3)38-26(35)33-14-13-31(16-20(33)15-28-4)23-21-11-12-32(17-22(21)29-24(30-23)39(5)36)25(34)37-18-19-9-7-6-8-10-19;1-24(2,3)35-23(33)32-13-12-31(16-18(32)14-26-5)21-19-8-10-27-15-20(19)28-22(29-21)34-17-25(4)9-7-11-30(25)6;1-7(6-9)4-3-5-8(7)2/h7-9,11-12,25H,10,13-23H2,1-4,6H3;6-10,20H,11-18H2,1-3,5H3;18,27H,7-17H2,1-4,6H3;9H,3-6H2,1-2H3/t25-,33?;20-,39?;18-,25?;/m000./s1
• InChIKey: GGKYOFHAFRHCRZ-PWXVEQATSA-N
• XLogP: 10.43
• TPSA: 325.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.28
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol?

The IUPAC name of benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol (CID 158248621) is benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol.

What is the SMILES notation for benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol?

The canonical SMILES for benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol is CN1CCCC1(C)CO.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)CCCN3C)nc3c2CCN(C(=O)OCc2ccccc2)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(C)CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(C(=O)OCc2ccccc2)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol?

The InChIKey is GGKYOFHAFRHCRZ-PWXVEQATSA-N. The full InChI is InChI=1S/C33H45N7O5.C27H34N6O5S.C25H39N7O3.C7H15NO/c1-32(2,3)45-31(42)40-18-17-38(20-25(40)19-34-5)28-26-13-16-39(30(41)43-22-24-11-8-7-9-12-24)21-27(26)35-29(36-28)44-23-33(4)14-10-15-37(33)6;1-27(2,3)38-26(35)33-14-13-31(16-20(33)15-28-4)23-21-11-12-32(17-22(21)29-24(30-23)39(5)36)25(34)37-18-19-9-7-6-8-10-19;1-24(2,3)35-23(33)32-13-12-31(16-18(32)14-26-5)21-19-8-10-27-15-20(19)28-22(29-21)34-17-25(4)9-7-11-30(25)6;1-7(6-9)4-3-5-8(7)2/h7-9,11-12,25H,10,13-23H2,1-4,6H3;6-10,20H,11-18H2,1-3,5H3;18,27H,7-17H2,1-4,6H3;9H,3-6H2,1-2H3/t25-,33?;20-,39?;18-,25?;/m000./s1.

What are the key properties of benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol?

benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol has a molecular weight of 1789.28 g/mol, XLogP of 10.43, 18 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-4-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1,2-dimethylpyrrolidin-2-yl)methanol is sourced from PubChem (CID 158248621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).