bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

C149H179BrF4N28O14S8 — CID 158596116

About bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158596116) has the molecular formula C149H179BrF4N28O14S8 and a molecular weight of 2998.68 g/mol. Its IUPAC name is bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158596116
• Molecular Formula: C149H179BrF4N28O14S8
• Molecular Weight: 2998.68 g/mol
• Exact Mass: 2995.10
• IUPAC Name: bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.Fc1ccc(Br)c2ccccc12.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/2C37H40FN7O3.C32H36FN7O2.C27H35N7O3.C10H6BrF.C6H6O3.8H2S/c2*1-39-21-28-22-44(19-20-45(28)37(46)48-24-26-9-4-3-5-10-26)35-31-16-18-43(34-15-14-32(38)29-12-6-7-13-30(29)34)23-33(31)40-36(41-35)47-25-27-11-8-17-42(27)2;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;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;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5(7)9-6(8)4-2;;;;;;;;/h2*3-7,9-10,12-15,27-28H,8,11,16-25H2,2H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-6H;3-4H,1-2H2;8*1H2/t2*27-,28-;22-,23-;21-,22-;;;;;;;;;;/m0000........../s1
• InChIKey: HVAVJTCENZYDEE-WVWZYAKQSA-N
• XLogP: 22.44
• TPSA: 357.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2998.68
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (CID 158596116) is bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.Fc1ccc(Br)c2ccccc12.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is HVAVJTCENZYDEE-WVWZYAKQSA-N. The full InChI is InChI=1S/2C37H40FN7O3.C32H36FN7O2.C27H35N7O3.C10H6BrF.C6H6O3.8H2S/c2*1-39-21-28-22-44(19-20-45(28)37(46)48-24-26-9-4-3-5-10-26)35-31-16-18-43(34-15-14-32(38)29-12-6-7-13-30(29)34)23-33(31)40-36(41-35)47-25-27-11-8-17-42(27)2;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;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;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5(7)9-6(8)4-2;;;;;;;;/h2*3-7,9-10,12-15,27-28H,8,11,16-25H2,2H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-6H;3-4H,1-2H2;8*1H2/t2*27-,28-;22-,23-;21-,22-;;;;;;;;;;/m0000........../s1.

What are the key properties of bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2998.68 g/mol, XLogP of 22.44, 32 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl (2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)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-4-fluoronaphthalene;1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158596116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).