benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane

C147H180Br2ClF22N27O14S9 — CID 158508742

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane (PubChem CID 158508742) has the molecular formula C147H180Br2ClF22N27O14S9 and a molecular weight of 3451.05 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane
• PubChem CID: 158508742
• Molecular Formula: C147H180Br2ClF22N27O14S9
• Molecular Weight: 3451.05 g/mol
• Exact Mass: 3445.94
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane
• SMILES: C=CC(=O)Cl.COc1cccc(Br)c1C(F)(F)F.Cc1cccc(OS(=O)(=O)C(F)(F)F)c1C(F)(F)F.Fc1cccc(Br)c1C(F)(F)F.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H40F3N7O3.C30H36F3N7O2.C28H35F3N6O.C27H35N7O3.C9H6F6O3S.C8H6BrF3O.C7H3BrF4.C3H3ClO.8H2S/c1-24-9-7-13-30(31(24)35(36,37)38)43-16-14-28-29(21-43)40-33(47-23-26-12-8-15-42(26)3)41-32(28)44-17-18-45(27(20-44)19-39-2)34(46)48-22-25-10-5-4-6-11-25;1-5-26(41)40-15-14-39(17-22(40)16-34-3)28-23-11-13-38(25-10-6-8-20(2)27(25)30(31,32)33)18-24(23)35-29(36-28)42-19-21-9-7-12-37(21)4;1-19-7-4-10-24(25(19)28(29,30)31)36-14-11-22-23(17-36)33-27(38-18-21-9-6-12-35(21)3)34-26(22)37-13-5-8-20(16-37)15-32-2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;1-5-3-2-4-6(7(5)8(10,11)12)18-19(16,17)9(13,14)15;1-13-6-4-2-3-5(9)7(6)8(10,11)12;8-4-2-1-3-5(9)6(4)7(10,11)12;1-2-3(4)5;;;;;;;;/h4-7,9-11,13,26-27H,8,12,14-23H2,1,3H3;5-6,8,10,21-22H,1,7,9,11-19H2,2,4H3;4,7,10,20-21H,5-6,8-9,11-18H2,1,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;2-4H,1H3;2-4H,1H3;1-3H;2H,1H2;8*1H2/t26-,27-;21-,22-;20-,21-;21-,22-;;;;;;;;;;;;/m0000............/s1
• InChIKey: HKUBEJRLWJHHLT-VOGKCBOZSA-N
• XLogP: 29.03
• TPSA: 354.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3451.05
LogP ≤ 5	29.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane (CID 158508742) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane is C=CC(=O)Cl.COc1cccc(Br)c1C(F)(F)F.Cc1cccc(OS(=O)(=O)C(F)(F)F)c1C(F)(F)F.Fc1cccc(Br)c1C(F)(F)F.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane?

The InChIKey is HKUBEJRLWJHHLT-VOGKCBOZSA-N. The full InChI is InChI=1S/C35H40F3N7O3.C30H36F3N7O2.C28H35F3N6O.C27H35N7O3.C9H6F6O3S.C8H6BrF3O.C7H3BrF4.C3H3ClO.8H2S/c1-24-9-7-13-30(31(24)35(36,37)38)43-16-14-28-29(21-43)40-33(47-23-26-12-8-15-42(26)3)41-32(28)44-17-18-45(27(20-44)19-39-2)34(46)48-22-25-10-5-4-6-11-25;1-5-26(41)40-15-14-39(17-22(40)16-34-3)28-23-11-13-38(25-10-6-8-20(2)27(25)30(31,32)33)18-24(23)35-29(36-28)42-19-21-9-7-12-37(21)4;1-19-7-4-10-24(25(19)28(29,30)31)36-14-11-22-23(17-36)33-27(38-18-21-9-6-12-35(21)3)34-26(22)37-13-5-8-20(16-37)15-32-2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;1-5-3-2-4-6(7(5)8(10,11)12)18-19(16,17)9(13,14)15;1-13-6-4-2-3-5(9)7(6)8(10,11)12;8-4-2-1-3-5(9)6(4)7(10,11)12;1-2-3(4)5;;;;;;;;/h4-7,9-11,13,26-27H,8,12,14-23H2,1,3H3;5-6,8,10,21-22H,1,7,9,11-19H2,2,4H3;4,7,10,20-21H,5-6,8-9,11-18H2,1,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;2-4H,1H3;2-4H,1H3;1-3H;2H,1H2;8*1H2/t26-,27-;21-,22-;20-,21-;21-,22-;;;;;;;;;;;;/m0000............/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane has a molecular weight of 3451.05 g/mol, XLogP of 29.03, 32 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-bromo-3-fluoro-2-(trifluoromethyl)benzene;1-bromo-3-methoxy-2-(trifluoromethyl)benzene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;[3-methyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate;prop-2-enoyl chloride;sulfane is sourced from PubChem (CID 158508742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).