tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate

C117H145F10N17O23S2 — CID 162100858

About tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate

tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate (PubChem CID 162100858) has the molecular formula C117H145F10N17O23S2 and a molecular weight of 2411.66 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate
• PubChem CID: 162100858
• Molecular Formula: C117H145F10N17O23S2
• Molecular Weight: 2411.66 g/mol
• Exact Mass: 2410.00
• IUPAC Name: tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)CC1.COC1=CC2C=CC=CC2C(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)=C1F.COc1cc2ccccc2c(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CCCCC3)C2)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F
• InChI: InChI=1S/C34H47FN6O5.C30H38FN5O3.C23H38N6O4.2C12H8F4O4S.C6H6O3/c1-34(2,3)46-33(42)40-15-13-39(14-16-40)31-26-10-12-41(30-25-9-6-5-8-24(25)22-28(43-4)29(30)35)23-27(26)36-32(37-31)45-19-7-11-38-17-20-44-21-18-38;1-37-26-20-22-8-3-4-9-23(22)28(27(26)31)36-14-10-24-25(21-36)32-30(33-29(24)35-12-5-2-6-13-35)39-17-7-11-34-15-18-38-19-16-34;1-23(2,3)33-22(30)29-10-8-28(9-11-29)20-18-5-6-24-17-19(18)25-21(26-20)32-14-4-7-27-12-15-31-16-13-27;2*1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-3-5(7)9-6(8)4-2/h5-6,8-9,22,24-25H,7,10-21,23H2,1-4H3;3-4,8-9,20H,2,5-7,10-19,21H2,1H3;24H,4-17H2,1-3H3;2*2-6H,1H3;3-4H,1-2H2
• InChIKey: ZEWBAIPXIIRKGF-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 396.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.66
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate?

The IUPAC name of tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate (CID 162100858) is tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate.

What is the SMILES notation for tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate?

The canonical SMILES for tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate is C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)CC1.COC1=CC2C=CC=CC2C(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)=C1F.COc1cc2ccccc2c(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3CCCCC3)C2)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.

What is the InChIKey of tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate?

The InChIKey is ZEWBAIPXIIRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O5.C30H38FN5O3.C23H38N6O4.2C12H8F4O4S.C6H6O3/c1-34(2,3)46-33(42)40-15-13-39(14-16-40)31-26-10-12-41(30-25-9-6-5-8-24(25)22-28(43-4)29(30)35)23-27(26)36-32(37-31)45-19-7-11-38-17-20-44-21-18-38;1-37-26-20-22-8-3-4-9-23(22)28(27(26)31)36-14-10-24-25(21-36)32-30(33-29(24)35-12-5-2-6-13-35)39-17-7-11-34-15-18-38-19-16-34;1-23(2,3)33-22(30)29-10-8-28(9-11-29)20-18-5-6-24-17-19(18)25-21(26-20)32-14-4-7-27-12-15-31-16-13-27;2*1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-3-5(7)9-6(8)4-2/h5-6,8-9,22,24-25H,7,10-21,23H2,1-4H3;3-4,8-9,20H,2,5-7,10-19,21H2,1H3;24H,4-17H2,1-3H3;2*2-6H,1H3;3-4H,1-2H2.

What are the key properties of tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate?

tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate has a molecular weight of 2411.66 g/mol, XLogP of 16.65, 30 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-fluoro-3-methoxy-4a,8a-dihydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-[3-[[7-(2-fluoro-3-methoxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]morpholine;bis((2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate);prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 162100858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).