tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane

C141H181Cl4N27O13S5 — CID 159142811

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159142811) has the molecular formula C141H181Cl4N27O13S5 and a molecular weight of 2764.32 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159142811
• Molecular Formula: C141H181Cl4N27O13S5
• Molecular Weight: 2764.32 g/mol
• Exact Mass: 2760.17
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.OCCN1CCCCC1.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H44ClN7O3.C33H38ClN7O2.C31H37ClN6O.C29H33ClN6O3S.C7H15NO.C6H6O3.4H2S/c1-35(2,3)46-34(44)43-19-18-42(23-26(43)22-37-4)32-27-14-17-41(30-13-9-11-25-10-8-12-28(36)31(25)30)24-29(27)38-33(39-32)45-21-20-40-15-6-5-7-16-40;1-3-30(42)41-18-17-40(22-25(41)21-35-2)32-26-13-16-39(29-12-8-10-24-9-7-11-27(34)31(24)29)23-28(26)36-33(37-32)43-20-19-38-14-5-4-6-15-38;1-33-20-23-8-7-16-38(21-23)30-25-13-17-37(28-12-6-10-24-9-5-11-26(32)29(24)28)22-27(25)34-31(35-30)39-19-18-36-14-3-2-4-15-36;1-29(2,3)39-28(37)36-15-14-35(17-20(36)16-31-4)26-21-12-13-34(18-23(21)32-27(33-26)40(5)38)24-11-7-9-19-8-6-10-22(30)25(19)24;9-7-6-8-4-2-1-3-5-8;1-3-5(7)9-6(8)4-2;;;;/h8-13,26H,5-7,14-24H2,1-3H3;3,7-12,25H,1,4-6,13-23H2;5-6,9-12,23H,2-4,7-8,13-22H2;6-11,20H,12-18H2,1-3,5H3;9H,1-7H2;3-4H,1-2H2;4*1H2/t26-;25-;23-;20-,40?;;;;;;/m0000....../s1
• InChIKey: KIHNZAMEGTVCLV-FZFZXIICSA-N
• XLogP: 23.01
• TPSA: 347.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2764.32
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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 tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane (CID 159142811) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.OCCN1CCCCC1.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is KIHNZAMEGTVCLV-FZFZXIICSA-N. The full InChI is InChI=1S/C35H44ClN7O3.C33H38ClN7O2.C31H37ClN6O.C29H33ClN6O3S.C7H15NO.C6H6O3.4H2S/c1-35(2,3)46-34(44)43-19-18-42(23-26(43)22-37-4)32-27-14-17-41(30-13-9-11-25-10-8-12-28(36)31(25)30)24-29(27)38-33(39-32)45-21-20-40-15-6-5-7-16-40;1-3-30(42)41-18-17-40(22-25(41)21-35-2)32-26-13-16-39(29-12-8-10-24-9-7-11-27(34)31(24)29)23-28(26)36-33(37-32)43-20-19-38-14-5-4-6-15-38;1-33-20-23-8-7-16-38(21-23)30-25-13-17-37(28-12-6-10-24-9-5-11-26(32)29(24)28)22-27(25)34-31(35-30)39-19-18-36-14-3-2-4-15-36;1-29(2,3)39-28(37)36-15-14-35(17-20(36)16-31-4)26-21-12-13-34(18-23(21)32-27(33-26)40(5)38)24-11-7-9-19-8-6-10-22(30)25(19)24;9-7-6-8-4-2-1-3-5-8;1-3-5(7)9-6(8)4-2;;;;/h8-13,26H,5-7,14-24H2,1-3H3;3,7-12,25H,1,4-6,13-23H2;5-6,9-12,23H,2-4,7-8,13-22H2;6-11,20H,12-18H2,1-3,5H3;9H,1-7H2;3-4H,1-2H2;4*1H2/t26-;25-;23-;20-,40?;;;;;;/m0000....../s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2764.32 g/mol, XLogP of 23.01, 30 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-piperidin-1-ylethanol;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159142811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).