tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate

C75H107F3N12O13S — CID 159603558

IUPACtert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESC.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.C[C@@H]1CN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)C[C@H](C)N1C(=O)OC(C)(C)C.Cc1cc(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)C2)c2ccccc2c1
InChIInChI=1S/C36H50N6O4.C25H42N6O4.C13H11F3O5S.CH4/c1-25-20-28-10-7-8-11-29(28)32(21-25)40-14-12-30-31(24-40)37-34(45-17-9-13-39-15-18-44-19-16-39)38-33(30)41-22-26(2)42(27(3)23-41)35(43)46-36(4,5)6;1-18-16-30(17-19(2)31(18)24(32)35-25(3,4)5)22-20-7-8-26-15-21(20)27-23(28-22)34-12-6-9-29-10-13-33-14-11-29;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16;/h7-8,10-11,20-21,26-27H,9,12-19,22-24H2,1-6H3;18-19,26H,6-17H2,1-5H3;2-7H,8H2,1H3;1H4/t26-,27+;18-,19+;;
InChIKeyMLUIESJGWOFCMO-JLEHLVPDSA-N
MW1473.81 g/mol
LogP11.18
Rot. Bonds18

About tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate

tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 159603558) has the molecular formula C75H107F3N12O13S and a molecular weight of 1473.81 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID159603558
Molecular FormulaC75H107F3N12O13S
Molecular Weight1473.81 g/mol
Exact Mass1472.78
IUPAC Nametert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESC.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.C[C@@H]1CN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)C[C@H](C)N1C(=O)OC(C)(C)C.Cc1cc(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)C2)c2ccccc2c1
InChIInChI=1S/C36H50N6O4.C25H42N6O4.C13H11F3O5S.CH4/c1-25-20-28-10-7-8-11-29(28)32(21-25)40-14-12-30-31(24-40)37-34(45-17-9-13-39-15-18-44-19-16-39)38-33(30)41-22-26(2)42(27(3)23-41)35(43)46-36(4,5)6;1-18-16-30(17-19(2)31(18)24(32)35-25(3,4)5)22-20-7-8-26-15-21(20)27-23(28-22)34-12-6-9-29-10-13-33-14-11-29;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16;/h7-8,10-11,20-21,26-27H,9,12-19,22-24H2,1-6H3;18-19,26H,6-17H2,1-5H3;2-7H,8H2,1H3;1H4/t26-,27+;18-,19+;;
InChIKeyMLUIESJGWOFCMO-JLEHLVPDSA-N
XLogP11.18
TPSA237.62 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.81
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 159603558) is tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is C.COCOc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.C[C@@H]1CN(c2nc(OCCCN3CCOCC3)nc3c2CCNC3)C[C@H](C)N1C(=O)OC(C)(C)C.Cc1cc(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)C2)c2ccccc2c1.
What is the InChIKey of tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is MLUIESJGWOFCMO-JLEHLVPDSA-N. The full InChI is InChI=1S/C36H50N6O4.C25H42N6O4.C13H11F3O5S.CH4/c1-25-20-28-10-7-8-11-29(28)32(21-25)40-14-12-30-31(24-40)37-34(45-17-9-13-39-15-18-44-19-16-39)38-33(30)41-22-26(2)42(27(3)23-41)35(43)46-36(4,5)6;1-18-16-30(17-19(2)31(18)24(32)35-25(3,4)5)22-20-7-8-26-15-21(20)27-23(28-22)34-12-6-9-29-10-13-33-14-11-29;1-19-8-20-10-6-9-4-2-3-5-11(9)12(7-10)21-22(17,18)13(14,15)16;/h7-8,10-11,20-21,26-27H,9,12-19,22-24H2,1-6H3;18-19,26H,6-17H2,1-5H3;2-7H,8H2,1H3;1H4/t26-,27+;18-,19+;;.
What are the key properties of tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?
tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 1473.81 g/mol, XLogP of 11.18, 18 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2,6-dimethyl-4-[7-(3-methylnaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;methane;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159603558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).