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

C74H113F3N12O13S — CID 157083290

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

tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 157083290) has the molecular formula C74H113F3N12O13S and a molecular weight of 1467.85 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
• PubChem CID: 157083290
• Molecular Formula: C74H113F3N12O13S
• Molecular Weight: 1467.85 g/mol
• Exact Mass: 1466.82
• IUPAC Name: tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate
• SMILES: CC1CC2CCCCC2C(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)C2)C1.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
• InChI: InChI=1S/C36H60N6O4.C25H42N6O4.C13H11F3O5S/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/h25-29,32H,7-24H2,1-6H3;18-19,26H,6-17H2,1-5H3;2-7H,8H2,1H3/t25?,26-,27+,28?,29?,32?;18-,19+
• InChIKey: ADUMNHVZTZFLFZ-PDGPEKHASA-N
• XLogP: 10.48
• TPSA: 237.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.85
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?

The IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 157083290) is tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?

The canonical SMILES for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is CC1CC2CCCCC2C(N2CCc3c(nc(OCCCN4CCOCC4)nc3N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)C2)C1.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.

What is the InChIKey of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?

The InChIKey is ADUMNHVZTZFLFZ-PDGPEKHASA-N. The full InChI is InChI=1S/C36H60N6O4.C25H42N6O4.C13H11F3O5S/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/h25-29,32H,7-24H2,1-6H3;18-19,26H,6-17H2,1-5H3;2-7H,8H2,1H3/t25?,26-,27+,28?,29?,32?;18-,19+;.

What are the key properties of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate?

tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 1467.85 g/mol, XLogP of 10.48, 18 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-[2-(3-morpholin-4-ylpropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;[3-(methoxymethoxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157083290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).