3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane

C161H236BrCl4N29O21S17 — CID 160683133

About 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane

3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 160683133) has the molecular formula C161H236BrCl4N29O21S17 and a molecular weight of 3680.70 g/mol. Its IUPAC name is 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 160683133
• Molecular Formula: C161H236BrCl4N29O21S17
• Molecular Weight: 3680.70 g/mol
• Exact Mass: 3674.15
• IUPAC Name: 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C1O[C@@H]2CN[C@H]1C2.C=CC(=O)OC(=O)C=C.OCCCBr.OCCCN1C[C@@H]2C[C@H]1CO2.OCCCN1C[C@@H]2C[C@H]1CO2.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)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/C36H44ClN7O4.C34H38ClN7O3.C32H37ClN6O2.C29H33ClN6O3S.2C8H15NO2.C6H6O3.C5H9NO.C3H7BrO.16H2S/c1-36(2,3)48-35(45)44-16-15-43(20-26(44)19-38-4)33-28-12-14-42(31-11-6-9-24-8-5-10-29(37)32(24)31)22-30(28)39-34(40-33)46-17-7-13-41-21-27-18-25(41)23-47-27;1-3-31(43)42-15-14-41(19-25(42)18-36-2)33-27-11-13-40(30-10-5-8-23-7-4-9-28(35)32(23)30)21-29(27)37-34(38-33)44-16-6-12-39-20-26-17-24(39)22-45-26;1-34-17-22-6-4-12-39(18-22)31-26-11-14-38(29-10-3-8-23-7-2-9-27(33)30(23)29)20-28(26)35-32(36-31)40-15-5-13-37-19-25-16-24(37)21-41-25;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;2*10-3-1-2-9-5-8-4-7(9)6-11-8;1-3-5(7)9-6(8)4-2;1-4-3-7-5(1)2-6-4;4-2-1-3-5;;;;;;;;;;;;;;;;/h5-6,8-11,25-27H,7,12-23H2,1-3H3;3-5,7-10,24-26H,1,6,11-22H2;2-3,7-10,22,24-25H,4-6,11-21H2;6-11,20H,12-18H2,1-3,5H3;2*7-8,10H,1-6H2;3-4H,1-2H2;4-6H,1-3H2;5H,1-3H2;16*1H2/t25-,26-,27-;24-,25-,26-;22-,24-,25-;20-,40?;2*7-,8-;;4-,5-;;;;;;;;;;;;;;;;;/m000000.0................./s1
• InChIKey: ROKIYPUMICHGBC-KSKRZARFSA-N
• XLogP: 22.22
• TPSA: 458.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 39
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3680.70
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane (CID 160683133) is 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane is C1O[C@@H]2CN[C@H]1C2.C=CC(=O)OC(=O)C=C.OCCCBr.OCCCN1C[C@@H]2C[C@H]1CO2.OCCCN1C[C@@H]2C[C@H]1CO2.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)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 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is ROKIYPUMICHGBC-KSKRZARFSA-N. The full InChI is InChI=1S/C36H44ClN7O4.C34H38ClN7O3.C32H37ClN6O2.C29H33ClN6O3S.2C8H15NO2.C6H6O3.C5H9NO.C3H7BrO.16H2S/c1-36(2,3)48-35(45)44-16-15-43(20-26(44)19-38-4)33-28-12-14-42(31-11-6-9-24-8-5-10-29(37)32(24)31)22-30(28)39-34(40-33)46-17-7-13-41-21-27-18-25(41)23-47-27;1-3-31(43)42-15-14-41(19-25(42)18-36-2)33-27-11-13-40(30-10-5-8-23-7-4-9-28(35)32(23)30)21-29(27)37-34(38-33)44-16-6-12-39-20-26-17-24(39)22-45-26;1-34-17-22-6-4-12-39(18-22)31-26-11-14-38(29-10-3-8-23-7-2-9-27(33)30(23)29)20-28(26)35-32(36-31)40-15-5-13-37-19-25-16-24(37)21-41-25;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;2*10-3-1-2-9-5-8-4-7(9)6-11-8;1-3-5(7)9-6(8)4-2;1-4-3-7-5(1)2-6-4;4-2-1-3-5;;;;;;;;;;;;;;;;/h5-6,8-11,25-27H,7,12-23H2,1-3H3;3-5,7-10,24-26H,1,6,11-22H2;2-3,7-10,22,24-25H,4-6,11-21H2;6-11,20H,12-18H2,1-3,5H3;2*7-8,10H,1-6H2;3-4H,1-2H2;4-6H,1-3H2;5H,1-3H2;16*1H2/t25-,26-,27-;24-,25-,26-;22-,24-,25-;20-,40?;2*7-,8-;;4-,5-;;;;;;;;;;;;;;;;;/m000000.0................./s1.

What are the key properties of 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane?

3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 3680.70 g/mol, XLogP of 22.22, 39 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopropan-1-ol;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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;bis(3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol);prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 160683133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).